(1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol

C20H34O2 — CID 162984287

IUPAC(1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol
SMILESC=C1CC[C@@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)C[C@H]2[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C20H34O2/c1-13-6-7-16-15(18(2,3)21)9-10-19(16,4)12-17-14(13)8-11-20(17,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16+,17-,19-,20+/m0/s1
InChIKeyXFBCJOYFVNNVKZ-JMCXLBPQSA-N
MW306.49 g/mol
LogP4.31
Rot. Bonds1

About (1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol

(1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol (PubChem CID 162984287) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol.

Molecular Properties

Compound Name(1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol
PubChem CID162984287
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol
SMILESC=C1CC[C@@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)C[C@H]2[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C20H34O2/c1-13-6-7-16-15(18(2,3)21)9-10-19(16,4)12-17-14(13)8-11-20(17,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16+,17-,19-,20+/m0/s1
InChIKeyXFBCJOYFVNNVKZ-JMCXLBPQSA-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,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol?
The IUPAC name of (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) is (1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol.
What is the SMILES notation for (1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol?
The canonical SMILES for (1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol is C=C1CC[C@@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)C[C@H]2[C@H]1CC[C@@]2(C)O.
What is the InChIKey of (1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol?
The InChIKey is XFBCJOYFVNNVKZ-JMCXLBPQSA-N. The full InChI is InChI=1S/C20H34O2/c1-13-6-7-16-15(18(2,3)21)9-10-19(16,4)12-17-14(13)8-11-20(17,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16+,17-,19-,20+/m0/s1.
What are the key properties of (1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol?
(1S,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol 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,3S,4R,7R,11R,12S)-12-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-methylidenetricyclo[9.3.0.03,7]tetradecan-4-ol is sourced from PubChem (CID 162984287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).