(1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one

C15H22O2 — CID 164681044

IUPAC(1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one
SMILESC=C1C[C@@H](C)[C@@]2(C=CC(=O)[C@@H](O)C2)[C@H]1C(C)C
InChIInChI=1S/C15H22O2/c1-9(2)14-10(3)7-11(4)15(14)6-5-12(16)13(17)8-15/h5-6,9,11,13-14,17H,3,7-8H2,1-2,4H3/t11-,13+,14+,15+/m1/s1
InChIKeyMNOLCJLLSAXJOL-UNQGMJICSA-N
MW234.34 g/mol
LogP2.73
Rot. Bonds1

About (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one

(1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one (PubChem CID 164681044) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name(1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one
PubChem CID164681044
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one
SMILESC=C1C[C@@H](C)[C@@]2(C=CC(=O)[C@@H](O)C2)[C@H]1C(C)C
InChIInChI=1S/C15H22O2/c1-9(2)14-10(3)7-11(4)15(14)6-5-12(16)13(17)8-15/h5-6,9,11,13-14,17H,3,7-8H2,1-2,4H3/t11-,13+,14+,15+/m1/s1
InChIKeyMNOLCJLLSAXJOL-UNQGMJICSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-Hydroxysolavetivone
CID 25200393
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one
CID 539964
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one
CID 73810597
21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione
CID 13923636
21-Hydroxy-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione
CID 14585239
3beta-Hydroxy-(22e,24r)-ergosta-5,8,22-trien-7-one
CID 15340726
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
CID 14412873
Oxysolavetivone
CID 74427721
(8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 71583320
(3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one
CID 46887663
Rhodocorane K
CID 156017766

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one?
The IUPAC name of (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one (CID 164681044) is (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one.
What is the SMILES notation for (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one?
The canonical SMILES for (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one is C=C1C[C@@H](C)[C@@]2(C=CC(=O)[C@@H](O)C2)[C@H]1C(C)C.
What is the InChIKey of (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one?
The InChIKey is MNOLCJLLSAXJOL-UNQGMJICSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)14-10(3)7-11(4)15(14)6-5-12(16)13(17)8-15/h5-6,9,11,13-14,17H,3,7-8H2,1-2,4H3/t11-,13+,14+,15+/m1/s1.
What are the key properties of (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one?
(1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one has a molecular weight of 234.34 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 164681044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).