(1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol

C20H34O3 — CID 162887027

IUPAC(1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol
SMILESC[C@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H34O3/c1-13-6-7-16-20(5,23-16)12-15(21)17-14(18(2,3)22)9-11-19(17,4)10-8-13/h8,10,13-17,21-22H,6-7,9,11-12H2,1-5H3/b10-8+/t13-,14-,15+,16+,17-,19+,20+/m1/s1
InChIKeyKQLUJCMCAJKOJE-OZSSLZFGSA-N
MW322.49 g/mol
LogP3.68
Rot. Bonds1

About (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol

(1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol (PubChem CID 162887027) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol.

Molecular Properties

Compound Name(1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol
PubChem CID162887027
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol
SMILESC[C@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H34O3/c1-13-6-7-16-20(5,23-16)12-15(21)17-14(18(2,3)22)9-11-19(17,4)10-8-13/h8,10,13-17,21-22H,6-7,9,11-12H2,1-5H3/b10-8+/t13-,14-,15+,16+,17-,19+,20+/m1/s1
InChIKeyKQLUJCMCAJKOJE-OZSSLZFGSA-N
XLogP3.68
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol with MolForge

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Related Compounds

(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
CID 164622602
(1R,3aR,4E,6R,8E,10S,12S,12aS)-1-(1-hydroxy-1-methyl-ethyl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
CID 6477027
(1S,4R,6R,9E,12R,14R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
CID 164622855
(1S,4S,5S,12R,15S)-15-Isopropenyl-4,9,12-trimethyl-5-oxa-tricyclo[10.3.0.0(4,6)]pentadec-9-ene
CID 51040057
(1R,3S,5S,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 53320097
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053
(1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol
CID 101385924
(1R,3R,5S,7R,8E,12R)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol
CID 15690557
(1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol
CID 46850368
2-(1,5,9-Trimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-13-yl)propan-2-ol
CID 74960055
1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol
CID 75232107

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol?
The IUPAC name of (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol (CID 162887027) is (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol.
What is the SMILES notation for (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol?
The canonical SMILES for (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol is C[C@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@]2(C)O[C@H]2CC1.
What is the InChIKey of (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol?
The InChIKey is KQLUJCMCAJKOJE-OZSSLZFGSA-N. The full InChI is InChI=1S/C20H34O3/c1-13-6-7-16-20(5,23-16)12-15(21)17-14(18(2,3)22)9-11-19(17,4)10-8-13/h8,10,13-17,21-22H,6-7,9,11-12H2,1-5H3/b10-8+/t13-,14-,15+,16+,17-,19+,20+/m1/s1.
What are the key properties of (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol?
(1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol has a molecular weight of 322.49 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol is sourced from PubChem (CID 162887027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).