(1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

C20H30O4 — CID 5458571

IUPAC(1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC=C1C(=O)O[C@@H]2C[C@H]1CC[C@]1(C)O[C@H]1CC/C(C)=C/CC[C@]2(C)O
InChIInChI=1S/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19+,20+/m1/s1
InChIKeyYKKJETNBRNDYKN-JZZWRREUSA-N
MW334.46 g/mol
LogP3.68
Rot. Bonds

About (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

(1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (PubChem CID 5458571) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.

Molecular Properties

Compound Name(1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
PubChem CID5458571
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC=C1C(=O)O[C@@H]2C[C@H]1CC[C@]1(C)O[C@H]1CC/C(C)=C/CC[C@]2(C)O
InChIInChI=1S/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19+,20+/m1/s1
InChIKeyYKKJETNBRNDYKN-JZZWRREUSA-N
XLogP3.68
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-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,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The IUPAC name of (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (CID 5458571) is (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.
What is the SMILES notation for (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The canonical SMILES for (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is C=C1C(=O)O[C@@H]2C[C@H]1CC[C@]1(C)O[C@H]1CC/C(C)=C/CC[C@]2(C)O.
What is the InChIKey of (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The InChIKey is YKKJETNBRNDYKN-JZZWRREUSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19+,20+/m1/s1.
What are the key properties of (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
(1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one has a molecular weight of 334.46 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,9E,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is sourced from PubChem (CID 5458571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).