(1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol

C23H34O3 — CID 72702445

IUPAC(1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol
SMILESC=CC1=CO[C@]23CC[C@H]1[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C23H34O3/c1-4-15-14-26-23-12-8-17(15)21(23,3)10-6-18-19(23)7-11-22(25)13-16(24)5-9-20(18,22)2/h4,14,16-19,24-25H,1,5-13H2,2-3H3/t16-,17+,18-,19+,20+,21+,22-,23-/m0/s1
InChIKeyKIRLHPHUEPKCDT-PSYBGMFNSA-N
MW358.52 g/mol
LogP4.34
Rot. Bonds1

About (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol

(1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol (PubChem CID 72702445) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol.

Molecular Properties

Compound Name(1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol
PubChem CID72702445
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol
SMILESC=CC1=CO[C@]23CC[C@H]1[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C23H34O3/c1-4-15-14-26-23-12-8-17(15)21(23,3)10-6-18-19(23)7-11-22(25)13-16(24)5-9-20(18,22)2/h4,14,16-19,24-25H,1,5-13H2,2-3H3/t16-,17+,18-,19+,20+,21+,22-,23-/m0/s1
InChIKeyKIRLHPHUEPKCDT-PSYBGMFNSA-N
XLogP4.34
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol?
The IUPAC name of (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol (CID 72702445) is (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol.
What is the SMILES notation for (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol?
The canonical SMILES for (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol is C=CC1=CO[C@]23CC[C@H]1[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](O)CC[C@]12C.
What is the InChIKey of (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol?
The InChIKey is KIRLHPHUEPKCDT-PSYBGMFNSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-15-14-26-23-12-8-17(15)21(23,3)10-6-18-19(23)7-11-22(25)13-16(24)5-9-20(18,22)2/h4,14,16-19,24-25H,1,5-13H2,2-3H3/t16-,17+,18-,19+,20+,21+,22-,23-/m0/s1.
What are the key properties of (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol?
(1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol has a molecular weight of 358.52 g/mol, XLogP of 4.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol is sourced from PubChem (CID 72702445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).