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

C20H34O2 — CID 163017748

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

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

(1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol (PubChem CID 163017748) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol.

Molecular Properties

Compound Name(1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol
PubChem CID163017748
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol
SMILESC=C1CC[C@H]2[C@H]1C[C@@]1(C)CC[C@@H](C(C)(C)O)[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C20H34O2/c1-13-6-7-15-14(13)12-19(4)10-8-16(18(2,3)21)17(19)9-11-20(15,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16+,17-,19+,20+/m0/s1
InChIKeyRGMFEDAXMLUXFF-QTGPRJIVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol?
The IUPAC name of (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) is (1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol.
What is the SMILES notation for (1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol?
The canonical SMILES for (1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol is C=C1CC[C@H]2[C@H]1C[C@@]1(C)CC[C@@H](C(C)(C)O)[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of (1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol?
The InChIKey is RGMFEDAXMLUXFF-QTGPRJIVSA-N. The full InChI is InChI=1S/C20H34O2/c1-13-6-7-15-14(13)12-19(4)10-8-16(18(2,3)21)17(19)9-11-20(15,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16+,17-,19+,20+/m0/s1.
What are the key properties of (1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol?
(1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-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 (1R,3R,7S,8R,11S,12R)-12-(2-hydroxypropan-2-yl)-1,8-dimethyl-4-methylidenetricyclo[9.3.0.03,7]tetradecan-8-ol is sourced from PubChem (CID 163017748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).