(1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol

C20H34O2 — CID 164617689

IUPAC(1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
SMILESC/C1=C/[C@H]2O[C@](C)(CC[C@H]2C(C)C)[C@@H](O)CC/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-14(2)17-11-12-20(5)19(21)10-9-15(3)7-6-8-16(4)13-18(17)22-20/h7,13-14,17-19,21H,6,8-12H2,1-5H3/b15-7+,16-13-/t17-,18+,19-,20+/m0/s1
InChIKeyICXWDMMNYVVGEK-XHPDCUKDSA-N
MW306.49 g/mol
LogP5.02
Rot. Bonds1

About (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol

(1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol (PubChem CID 164617689) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol.

Molecular Properties

Compound Name(1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
PubChem CID164617689
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
SMILESC/C1=C/[C@H]2O[C@](C)(CC[C@H]2C(C)C)[C@@H](O)CC/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-14(2)17-11-12-20(5)19(21)10-9-15(3)7-6-8-16(4)13-18(17)22-20/h7,13-14,17-19,21H,6,8-12H2,1-5H3/b15-7+,16-13-/t17-,18+,19-,20+/m0/s1
InChIKeyICXWDMMNYVVGEK-XHPDCUKDSA-N
XLogP5.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol?
The IUPAC name of (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol (CID 164617689) is (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol.
What is the SMILES notation for (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol?
The canonical SMILES for (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol is C/C1=C/[C@H]2O[C@](C)(CC[C@H]2C(C)C)[C@@H](O)CC/C(C)=C/CC1.
What is the InChIKey of (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol?
The InChIKey is ICXWDMMNYVVGEK-XHPDCUKDSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)17-11-12-20(5)19(21)10-9-15(3)7-6-8-16(4)13-18(17)22-20/h7,13-14,17-19,21H,6,8-12H2,1-5H3/b15-7+,16-13-/t17-,18+,19-,20+/m0/s1.
What are the key properties of (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol?
(1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol has a molecular weight of 306.49 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5E,9E,11S,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol is sourced from PubChem (CID 164617689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).