[(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate

C20H28O4 — CID 10592703

IUPAC[(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate
SMILESC=C(C)[C@@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C
InChIInChI=1S/C20H28O4/c1-11(2)7-18(22)24-17-9-15(12(3)4)10-20(17)13(5)8-16(21)19(23)14(20)6/h7-8,14-15,17,19,23H,3,9-10H2,1-2,4-6H3/t14-,15-,17-,19-,20+/m1/s1
InChIKeyRPRWJJHYAIVFEN-LDAIKLSLSA-N
MW332.44 g/mol
LogP3.36
Rot. Bonds3

About [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate

[(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate (PubChem CID 10592703) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate
PubChem CID10592703
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate
SMILESC=C(C)[C@@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C
InChIInChI=1S/C20H28O4/c1-11(2)7-18(22)24-17-9-15(12(3)4)10-20(17)13(5)8-16(21)19(23)14(20)6/h7-8,14-15,17,19,23H,3,9-10H2,1-2,4-6H3/t14-,15-,17-,19-,20+/m1/s1
InChIKeyRPRWJJHYAIVFEN-LDAIKLSLSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.36
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'}

Analyze [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate 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 [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate?
The IUPAC name of [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate (CID 10592703) is [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate is C=C(C)[C@@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C.
What is the InChIKey of [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate?
The InChIKey is RPRWJJHYAIVFEN-LDAIKLSLSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)7-18(22)24-17-9-15(12(3)4)10-20(17)13(5)8-16(21)19(23)14(20)6/h7-8,14-15,17,19,23H,3,9-10H2,1-2,4-6H3/t14-,15-,17-,19-,20+/m1/s1.
What are the key properties of [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate?
[(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 10592703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).