(1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one

C20H30O4 — CID 57400025

IUPAC(1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one
SMILESC=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C20H30O4/c1-13-16(22)24-20-10-6-14-17(2,12-21)7-4-8-18(14,3)15(20)5-9-19(13,23)11-20/h14-15,21,23H,1,4-12H2,2-3H3/t14-,15+,17+,18-,19-,20-/m1/s1
InChIKeyZJVJGOINHOFDOG-AKPBFSNOSA-N
MW334.46 g/mol
LogP2.97
Rot. Bonds1

About (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one

(1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one (PubChem CID 57400025) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one.

Molecular Properties

Compound Name(1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one
PubChem CID57400025
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one
SMILESC=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C20H30O4/c1-13-16(22)24-20-10-6-14-17(2,12-21)7-4-8-18(14,3)15(20)5-9-19(13,23)11-20/h14-15,21,23H,1,4-12H2,2-3H3/t14-,15+,17+,18-,19-,20-/m1/s1
InChIKeyZJVJGOINHOFDOG-AKPBFSNOSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one?
The IUPAC name of (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one (CID 57400025) is (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one.
What is the SMILES notation for (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one?
The canonical SMILES for (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one is C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3.
What is the InChIKey of (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one?
The InChIKey is ZJVJGOINHOFDOG-AKPBFSNOSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-16(22)24-20-10-6-14-17(2,12-21)7-4-8-18(14,3)15(20)5-9-19(13,23)11-20/h14-15,21,23H,1,4-12H2,2-3H3/t14-,15+,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one?
(1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one has a molecular weight of 334.46 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9R,10S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-15-one is sourced from PubChem (CID 57400025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).