(1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

C20H26O4 — CID 162951519

IUPAC(1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
SMILESC=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@@H]3[C@]23CC[C@]4(O)OC3)C1
InChIInChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14-,15-,17-,18+,19+,20+/m1/s1
InChIKeySONPFFIKLYCKOY-GQNLRQNYSA-N
MW330.42 g/mol
LogP2.97
Rot. Bonds1

About (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

(1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one (PubChem CID 162951519) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one.

Molecular Properties

Compound Name(1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
PubChem CID162951519
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
SMILESC=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@@H]3[C@]23CC[C@]4(O)OC3)C1
InChIInChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14-,15-,17-,18+,19+,20+/m1/s1
InChIKeySONPFFIKLYCKOY-GQNLRQNYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one?
The IUPAC name of (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one (CID 162951519) is (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one.
What is the SMILES notation for (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one?
The canonical SMILES for (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one is C=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@@H]3[C@]23CC[C@]4(O)OC3)C1.
What is the InChIKey of (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one?
The InChIKey is SONPFFIKLYCKOY-GQNLRQNYSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14-,15-,17-,18+,19+,20+/m1/s1.
What are the key properties of (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one?
(1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one has a molecular weight of 330.42 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one is sourced from PubChem (CID 162951519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).