[(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] 2-methylpropanoate

C19H28O4 — CID 10829532

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] 2-methylpropanoate
SMILESC=C(C)[C@@H]1C[C@@H](OC(=O)C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C
InChIInChI=1S/C19H28O4/c1-10(2)14-8-16(23-18(22)11(3)4)19(9-14)12(5)7-15(20)17(21)13(19)6/h7,11,13-14,16-17,21H,1,8-9H2,2-6H3/t13-,14-,16-,17-,19+/m1/s1
InChIKeyHNJISOISTGHIEE-PFFDZEIZSA-N
MW320.43 g/mol
LogP3.05
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] 2-methylpropanoate

[(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] 2-methylpropanoate (PubChem CID 10829532) has the molecular formula C19H28O4 and a molecular weight of 320.43 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] 2-methylpropanoate.

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] 2-methylpropanoate
PubChem CID10829532
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
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] 2-methylpropanoate
SMILESC=C(C)[C@@H]1C[C@@H](OC(=O)C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C
InChIInChI=1S/C19H28O4/c1-10(2)14-8-16(23-18(22)11(3)4)19(9-14)12(5)7-15(20)17(21)13(19)6/h7,11,13-14,16-17,21H,1,8-9H2,2-6H3/t13-,14-,16-,17-,19+/m1/s1
InChIKeyHNJISOISTGHIEE-PFFDZEIZSA-N
XLogP3.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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] 2-methylpropanoate?
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] 2-methylpropanoate (CID 10829532) 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] 2-methylpropanoate.
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] 2-methylpropanoate?
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] 2-methylpropanoate is C=C(C)[C@@H]1C[C@@H](OC(=O)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] 2-methylpropanoate?
The InChIKey is HNJISOISTGHIEE-PFFDZEIZSA-N. The full InChI is InChI=1S/C19H28O4/c1-10(2)14-8-16(23-18(22)11(3)4)19(9-14)12(5)7-15(20)17(21)13(19)6/h7,11,13-14,16-17,21H,1,8-9H2,2-6H3/t13-,14-,16-,17-,19+/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] 2-methylpropanoate?
[(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] 2-methylpropanoate has a molecular weight of 320.43 g/mol, XLogP of 3.05, 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] 2-methylpropanoate is sourced from PubChem (CID 10829532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).