(1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol

C20H32O2 — CID 162865550

IUPAC(1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol
SMILESC=C1CC/C=C(/C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]1O
InChIInChI=1S/C20H32O2/c1-15-8-6-9-17(3)19(21)14-18(12-11-15)16(2)10-7-13-20(4,5)22/h7-8,10,13,18-19,21-22H,3,6,9,11-12,14H2,1-2,4-5H3/b13-7+,15-8-,16-10+/t18-,19+/m0/s1
InChIKeyBONUHTOMAPQCIR-APWIDMABSA-N
MW304.47 g/mol
LogP4.70
Rot. Bonds3

About (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol

(1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol (PubChem CID 162865550) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol.

Molecular Properties

Compound Name(1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol
PubChem CID162865550
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol
SMILESC=C1CC/C=C(/C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]1O
InChIInChI=1S/C20H32O2/c1-15-8-6-9-17(3)19(21)14-18(12-11-15)16(2)10-7-13-20(4,5)22/h7-8,10,13,18-19,21-22H,3,6,9,11-12,14H2,1-2,4-5H3/b13-7+,15-8-,16-10+/t18-,19+/m0/s1
InChIKeyBONUHTOMAPQCIR-APWIDMABSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5Z,9S)-6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-en-1-ol
CID 163074958
(1S,5Z,9R)-6-methyl-9-(6-methylhepta-1,5-dien-2-yl)-2-methylidenecyclodec-5-en-1-ol
CID 162905191
(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
CID 154708795
(1R,7R)-4,10-dimethyl-14-methylidene-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-ol
CID 162887924
(3E)-2-[(3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-6-methylhepta-3,5-dien-2-ol
CID 171119848
(4Z,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
CID 11507961
(1S,3R,5Z,9R)-6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-ene-1,3-diol
CID 102066424
(3E,7E)-3,7-dimethyl-11-methylidenecycloundeca-3,7-dien-1-ol
CID 25209926
(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol
CID 177391030
(1E,5E,8R,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
CID 14192378
1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexene
CID 73184988
5-methylcyclooct-5-ene-1,2-diol
CID 68741308

Frequently Asked Questions

What is the IUPAC name of (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol?
The IUPAC name of (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol (CID 162865550) is (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol.
What is the SMILES notation for (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol?
The canonical SMILES for (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol is C=C1CC/C=C(/C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]1O.
What is the InChIKey of (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol?
The InChIKey is BONUHTOMAPQCIR-APWIDMABSA-N. The full InChI is InChI=1S/C20H32O2/c1-15-8-6-9-17(3)19(21)14-18(12-11-15)16(2)10-7-13-20(4,5)22/h7-8,10,13,18-19,21-22H,3,6,9,11-12,14H2,1-2,4-5H3/b13-7+,15-8-,16-10+/t18-,19+/m0/s1.
What are the key properties of (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol?
(1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol has a molecular weight of 304.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol is sourced from PubChem (CID 162865550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).