(1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol

C21H32O3 — CID 86748218

IUPAC(1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol
SMILESCC[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=C[C@@H](O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-4-11-5-6-13-17-14(7-8-20(11,13)2)21(3)12(9-15(17)22)10-16(23)18-19(21)24-18/h10-11,13-19,22-23H,4-9H2,1-3H3/t11-,13-,14-,15+,16+,17-,18-,19-,20+,21-/m0/s1
InChIKeyBJVZXGNFNKMSNM-YGCAKEOESA-N
MW332.48 g/mol
LogP3.29
Rot. Bonds1

About (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol

(1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol (PubChem CID 86748218) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol.

Molecular Properties

Compound Name(1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol
PubChem CID86748218
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol
SMILESCC[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=C[C@@H](O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-4-11-5-6-13-17-14(7-8-20(11,13)2)21(3)12(9-15(17)22)10-16(23)18-19(21)24-18/h10-11,13-19,22-23H,4-9H2,1-3H3/t11-,13-,14-,15+,16+,17-,18-,19-,20+,21-/m0/s1
InChIKeyBJVZXGNFNKMSNM-YGCAKEOESA-N
XLogP3.29
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.29
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,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol with MolForge

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Related Compounds

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CID 151315682

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol?
The IUPAC name of (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol (CID 86748218) is (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol.
What is the SMILES notation for (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol?
The canonical SMILES for (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol is CC[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=C[C@@H](O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol?
The InChIKey is BJVZXGNFNKMSNM-YGCAKEOESA-N. The full InChI is InChI=1S/C21H32O3/c1-4-11-5-6-13-17-14(7-8-20(11,13)2)21(3)12(9-15(17)22)10-16(23)18-19(21)24-18/h10-11,13-19,22-23H,4-9H2,1-3H3/t11-,13-,14-,15+,16+,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol?
(1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol has a molecular weight of 332.48 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol is sourced from PubChem (CID 86748218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).