(1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol

C20H34O2 — CID 5317434

IUPAC(1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@]2(O)C(C)C)C[C@@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C20H34O2/c1-13(2)20(22)11-10-18(4)12-16-15(8-9-19(16,5)21)14(3)6-7-17(18)20/h13,15-17,21-22H,3,6-12H2,1-2,4-5H3/t15-,16-,17+,18+,19-,20+/m1/s1
InChIKeyHAIFQAQHAROQLN-JWLCQNFESA-N
MW306.49 g/mol
LogP4.31
Rot. Bonds1

About (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol

(1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol (PubChem CID 5317434) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol.

Molecular Properties

Compound Name(1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol
PubChem CID5317434
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@]2(O)C(C)C)C[C@@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C20H34O2/c1-13(2)20(22)11-10-18(4)12-16-15(8-9-19(16,5)21)14(3)6-7-17(18)20/h13,15-17,21-22H,3,6-12H2,1-2,4-5H3/t15-,16-,17+,18+,19-,20+/m1/s1
InChIKeyHAIFQAQHAROQLN-JWLCQNFESA-N
XLogP4.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol with MolForge

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Related Compounds

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CID 86289538
Cyclooctat-9-en-7-ol
CID 132282046
(1R,3S,4S,7R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol
CID 15818226
(1R,3S,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol
CID 100982321
5,18-Dedihydroxycyclooctatin
CID 146682186
(1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol
CID 162984287
(1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol
CID 163017748
(1S,3S,4S,7S,8R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-en-8-ol
CID 163195201
(1R,3S,4R,7S,11S,12R)-1,4,8-trimethyl-12-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-4-ol
CID 139583868
(3aR,3bR,6aR,7aS)-3a,5,5-trimethyl-3-methylidene-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-7a-ol
CID 24862246
2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol
CID 162817401

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol?
The IUPAC name of (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol (CID 5317434) is (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol.
What is the SMILES notation for (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol?
The canonical SMILES for (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol is C=C1CC[C@H]2[C@@](C)(CC[C@]2(O)C(C)C)C[C@@H]2[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol?
The InChIKey is HAIFQAQHAROQLN-JWLCQNFESA-N. The full InChI is InChI=1S/C20H34O2/c1-13(2)20(22)11-10-18(4)12-16-15(8-9-19(16,5)21)14(3)6-7-17(18)20/h13,15-17,21-22H,3,6-12H2,1-2,4-5H3/t15-,16-,17+,18+,19-,20+/m1/s1.
What are the key properties of (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol?
(1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol has a molecular weight of 306.49 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S,11S,12S)-1,4-dimethyl-8-methylidene-12-propan-2-yltricyclo[9.3.0.03,7]tetradecane-4,12-diol is sourced from PubChem (CID 5317434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).