(2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one

C15H22O3 — CID 14216788

IUPAC(2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
SMILESC=C1COC(=O)[C@@]12C[C@H]1CC[C@@H](O)[C@H](C)[C@@]1(C)C2
InChIInChI=1S/C15H22O3/c1-9-7-18-13(17)15(9)6-11-4-5-12(16)10(2)14(11,3)8-15/h10-12,16H,1,4-8H2,2-3H3/t10-,11+,12+,14+,15+/m0/s1
InChIKeyPYOOLLZTMBWMNO-PGKPSXLWSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

About (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one

(2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one (PubChem CID 14216788) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one.

Molecular Properties

Compound Name(2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
PubChem CID14216788
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
SMILESC=C1COC(=O)[C@@]12C[C@H]1CC[C@@H](O)[C@H](C)[C@@]1(C)C2
InChIInChI=1S/C15H22O3/c1-9-7-18-13(17)15(9)6-11-4-5-12(16)10(2)14(11,3)8-15/h10-12,16H,1,4-8H2,2-3H3/t10-,11+,12+,14+,15+/m0/s1
InChIKeyPYOOLLZTMBWMNO-PGKPSXLWSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one with MolForge

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Launch Full Analysis

Related Compounds

Fukinanolide
CID 325065
(3aR,4aS,5S,5aR,6aR)-5-(3-hydroxybutyl)-5a-methyl-3-methylidene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 15690483
(+)-Bakkenolide A
CID 442173
[(2R,3aS,4R,5R,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (Z)-2-methylbut-2-enoate
CID 76326384
[(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 3-methylbutanoate
CID 10689217
Bakkenolide S
CID 10705825
Bakkenolide III
CID 10849385
(5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-methylideneoxolan-2-one
CID 46885634
(2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10421462
[(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate
CID 10711913
[(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate
CID 10854358
(2S,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10868243

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one?
The IUPAC name of (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one (CID 14216788) is (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one.
What is the SMILES notation for (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one?
The canonical SMILES for (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one is C=C1COC(=O)[C@@]12C[C@H]1CC[C@@H](O)[C@H](C)[C@@]1(C)C2.
What is the InChIKey of (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one?
The InChIKey is PYOOLLZTMBWMNO-PGKPSXLWSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-7-18-13(17)15(9)6-11-4-5-12(16)10(2)14(11,3)8-15/h10-12,16H,1,4-8H2,2-3H3/t10-,11+,12+,14+,15+/m0/s1.
What are the key properties of (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one?
(2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one is sourced from PubChem (CID 14216788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).