(1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

C21H30O5 — CID 139585517

IUPAC(1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESC=C1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@@]12O
InChIInChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14+,17+,20+,21-/m1/s1
InChIKeyWRNBXNJPKBYCIY-PIUVDJDPSA-N
MW362.47 g/mol
LogP1.92
Rot. Bonds3

About (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

(1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (PubChem CID 139585517) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.

Molecular Properties

Compound Name(1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
PubChem CID139585517
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESC=C1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@@]12O
InChIInChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14+,17+,20+,21-/m1/s1
InChIKeyWRNBXNJPKBYCIY-PIUVDJDPSA-N
XLogP1.92
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-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 (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The IUPAC name of (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (CID 139585517) is (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.
What is the SMILES notation for (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The canonical SMILES for (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is C=C1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@@]12O.
What is the InChIKey of (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The InChIKey is WRNBXNJPKBYCIY-PIUVDJDPSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14+,17+,20+,21-/m1/s1.
What are the key properties of (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
(1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one has a molecular weight of 362.47 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is sourced from PubChem (CID 139585517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).