(1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol

C75H128O9 — CID 158175002

IUPAC(1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol
SMILESC=C(CCC=C(C)C)[C@H]1CC=C(C)C(O)C1.CC(C)=CCCC(C)(O)C1CCC(CO)CC1.CC(C)=CCCC(C)(O)[C@H]1CC=C(C)C(O)C1.CC(C)=CCCC(C)(O)[C@H]1CC=C(CO)CC1.CC(C)=CCC[C@]1(C)[C@H]2CC(=O)[C@](C)(O)[C@@H]1C2
InChIInChI=1S/C15H24O2.C15H26O2.C15H28O2.C15H26O2.C15H24O/c1-10(2)6-5-7-14(3)11-8-12(14)15(4,17)13(16)9-11;1-11(2)6-5-9-15(4,17)13-8-7-12(3)14(16)10-13;2*1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14;1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,11-12,17H,5,7-9H2,1-4H3;6-7,13-14,16-17H,5,8-10H2,1-4H3;5,13-14,16-17H,4,6-11H2,1-3H3;5-6,14,16-17H,4,7-11H2,1-3H3;6,8,14-16H,3,5,7,9-10H2,1-2,4H3/t11-,12-,14-,15-;13-,14?,15?;;2*14-,15?/m10.00/s1
InChIKeyFXWZMDAORSUQPB-SSIXSHAOSA-N
MW1173.84 g/mol
LogP16.79
Rot. Bonds21

About (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol

(1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol (PubChem CID 158175002) has the molecular formula C75H128O9 and a molecular weight of 1173.84 g/mol. Its IUPAC name is (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol
PubChem CID158175002
Molecular FormulaC75H128O9
Molecular Weight1173.84 g/mol
Exact Mass1172.96
IUPAC Name(1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol
SMILESC=C(CCC=C(C)C)[C@H]1CC=C(C)C(O)C1.CC(C)=CCCC(C)(O)C1CCC(CO)CC1.CC(C)=CCCC(C)(O)[C@H]1CC=C(C)C(O)C1.CC(C)=CCCC(C)(O)[C@H]1CC=C(CO)CC1.CC(C)=CCC[C@]1(C)[C@H]2CC(=O)[C@](C)(O)[C@@H]1C2
InChIInChI=1S/C15H24O2.C15H26O2.C15H28O2.C15H26O2.C15H24O/c1-10(2)6-5-7-14(3)11-8-12(14)15(4,17)13(16)9-11;1-11(2)6-5-9-15(4,17)13-8-7-12(3)14(16)10-13;2*1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14;1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,11-12,17H,5,7-9H2,1-4H3;6-7,13-14,16-17H,5,8-10H2,1-4H3;5,13-14,16-17H,4,6-11H2,1-3H3;5-6,14,16-17H,4,7-11H2,1-3H3;6,8,14-16H,3,5,7,9-10H2,1-2,4H3/t11-,12-,14-,15-;13-,14?,15?;;2*14-,15?/m10.00/s1
InChIKeyFXWZMDAORSUQPB-SSIXSHAOSA-N
XLogP16.79
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.84
LogP ≤ 516.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol?
The IUPAC name of (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol (CID 158175002) is (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol.
What is the SMILES notation for (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol?
The canonical SMILES for (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol is C=C(CCC=C(C)C)[C@H]1CC=C(C)C(O)C1.CC(C)=CCCC(C)(O)C1CCC(CO)CC1.CC(C)=CCCC(C)(O)[C@H]1CC=C(C)C(O)C1.CC(C)=CCCC(C)(O)[C@H]1CC=C(CO)CC1.CC(C)=CCC[C@]1(C)[C@H]2CC(=O)[C@](C)(O)[C@@H]1C2.
What is the InChIKey of (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol?
The InChIKey is FXWZMDAORSUQPB-SSIXSHAOSA-N. The full InChI is InChI=1S/C15H24O2.C15H26O2.C15H28O2.C15H26O2.C15H24O/c1-10(2)6-5-7-14(3)11-8-12(14)15(4,17)13(16)9-11;1-11(2)6-5-9-15(4,17)13-8-7-12(3)14(16)10-13;2*1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14;1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,11-12,17H,5,7-9H2,1-4H3;6-7,13-14,16-17H,5,8-10H2,1-4H3;5,13-14,16-17H,4,6-11H2,1-3H3;5-6,14,16-17H,4,7-11H2,1-3H3;6,8,14-16H,3,5,7,9-10H2,1-2,4H3/t11-,12-,14-,15-;13-,14?,15?;;2*14-,15?/m10.00/s1.
What are the key properties of (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol?
(1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol has a molecular weight of 1173.84 g/mol, XLogP of 16.79, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R)-2-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one;2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol;2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol;(5S)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohex-2-en-1-ol;(5S)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-ol is sourced from PubChem (CID 158175002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).