(1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol

C20H34O3 — CID 10064750

IUPAC(1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol
SMILESCC(C)[C@H]1/C=C/[C@](C)(O)C/C=C/[C@@](C)(O)CC[C@@H]2O[C@@]2(C)CC1
InChIInChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,21)10-6-11-19(4,22)13-9-17-20(5,23-17)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6+,12-7+/t16-,17-,18+,19+,20-/m0/s1
InChIKeyQRMNRAACAJROBR-JYOVSBJDSA-N
MW322.49 g/mol
LogP3.99
Rot. Bonds1

About (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol

(1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol (PubChem CID 10064750) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol.

Molecular Properties

Compound Name(1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol
PubChem CID10064750
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol
SMILESCC(C)[C@H]1/C=C/[C@](C)(O)C/C=C/[C@@](C)(O)CC[C@@H]2O[C@@]2(C)CC1
InChIInChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,21)10-6-11-19(4,22)13-9-17-20(5,23-17)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6+,12-7+/t16-,17-,18+,19+,20-/m0/s1
InChIKeyQRMNRAACAJROBR-JYOVSBJDSA-N
XLogP3.99
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 ≤ 53.99
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,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol?
The IUPAC name of (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol (CID 10064750) is (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol.
What is the SMILES notation for (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol?
The canonical SMILES for (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol is CC(C)[C@H]1/C=C/[C@](C)(O)C/C=C/[C@@](C)(O)CC[C@@H]2O[C@@]2(C)CC1.
What is the InChIKey of (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol?
The InChIKey is QRMNRAACAJROBR-JYOVSBJDSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,21)10-6-11-19(4,22)13-9-17-20(5,23-17)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6+,12-7+/t16-,17-,18+,19+,20-/m0/s1.
What are the key properties of (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol?
(1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol has a molecular weight of 322.49 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol is sourced from PubChem (CID 10064750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).