(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol

C20H32O2 — CID 162890853

IUPAC(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/C/C=C2/CO[C@H](O)[C@H]21
InChIInChI=1S/C20H32O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,10,16,18-21H,5-6,9,11-13H2,1-4H3/b15-8+,17-10-/t16-,18+,19-,20+/m1/s1
InChIKeyGKHAFWZZEBWQKT-ASLIATHGSA-N
MW304.47 g/mol
LogP5.01
Rot. Bonds4

About (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol

(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol (PubChem CID 162890853) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol.

Molecular Properties

Compound Name(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
PubChem CID162890853
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/C/C=C2/CO[C@H](O)[C@H]21
InChIInChI=1S/C20H32O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,10,16,18-21H,5-6,9,11-13H2,1-4H3/b15-8+,17-10-/t16-,18+,19-,20+/m1/s1
InChIKeyGKHAFWZZEBWQKT-ASLIATHGSA-N
XLogP5.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol with MolForge

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Related Compounds

(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 163028991
(4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol
CID 101316751
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
CID 101316750
5-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]hex-4-en-1-ol
CID 122522261
(1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol
CID 163114661
1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 14707361
(1S,2E,4S,7E)-1,7-dimethyl-4-(6-methylhept-5-en-2-yl)cyclodeca-2,7-dien-1-ol
CID 162933798
[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate
CID 162828692
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115

Frequently Asked Questions

What is the IUPAC name of (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol?
The IUPAC name of (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol (CID 162890853) is (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol.
What is the SMILES notation for (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol?
The canonical SMILES for (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol is CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/C/C=C2/CO[C@H](O)[C@H]21.
What is the InChIKey of (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol?
The InChIKey is GKHAFWZZEBWQKT-ASLIATHGSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,10,16,18-21H,5-6,9,11-13H2,1-4H3/b15-8+,17-10-/t16-,18+,19-,20+/m1/s1.
What are the key properties of (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol?
(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol has a molecular weight of 304.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol is sourced from PubChem (CID 162890853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).