2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol

C20H34O2 — CID 163083722

IUPAC2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2C[C@H](C(C)(C)O)CC/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-15-8-6-9-16(2)11-12-17(19(3,4)21)14-18-20(5,22-18)13-7-10-15/h9-10,17-18,21H,6-8,11-14H2,1-5H3/b15-10+,16-9+/t17-,18+,20-/m1/s1
InChIKeyKQSBJTJPCDQOJR-CALKCLNRSA-N
MW306.49 g/mol
LogP5.17
Rot. Bonds1

About 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol

2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol (PubChem CID 163083722) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol
PubChem CID163083722
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2C[C@H](C(C)(C)O)CC/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-15-8-6-9-16(2)11-12-17(19(3,4)21)14-18-20(5,22-18)13-7-10-15/h9-10,17-18,21H,6-8,11-14H2,1-5H3/b15-10+,16-9+/t17-,18+,20-/m1/s1
InChIKeyKQSBJTJPCDQOJR-CALKCLNRSA-N
XLogP5.17
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Incensole
CID 44583885
[(1S,4Z,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-4-yl]methanol
CID 53495361
Knightol
CID 44480981
Asperdiol
CID 5358793
1,5,9-Trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
CID 73228441
2-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,12-trimethyl-14-(3-methyl-oxiranyl)-tetradeca-3,7-dienyl]-oxirane
CID 44306332
2-((1S,10S,5R)-1,5,10-Trimethyl-4,9-dioxatetracyclo[11.3.0.0<3,5>.0<8,10>]hexadec-14-en-14-yl)propan-2-ol
CID 479939
Epoxycembrene A
CID 10859180
(1R,4e,6s,7r,10e,14r)-6-hydroxy-10,14-dimethyl-7-(1-methylethenyl)-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-methanol
CID 21582588
15-Oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol, 12-isopropyl-1,5,9-trimethyl-
CID 9904641
(1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol
CID 122196279
(1R,2R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
CID 132583591

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol?
The IUPAC name of 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol (CID 163083722) is 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol is C/C1=C\CC[C@@]2(C)O[C@H]2C[C@H](C(C)(C)O)CC/C(C)=C/CC1.
What is the InChIKey of 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol?
The InChIKey is KQSBJTJPCDQOJR-CALKCLNRSA-N. The full InChI is InChI=1S/C20H34O2/c1-15-8-6-9-16(2)11-12-17(19(3,4)21)14-18-20(5,22-18)13-7-10-15/h9-10,17-18,21H,6-8,11-14H2,1-5H3/b15-10+,16-9+/t17-,18+,20-/m1/s1.
What are the key properties of 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol?
2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol has a molecular weight of 306.49 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol is sourced from PubChem (CID 163083722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).