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

C15H22O3 — CID 10705825

IUPAC(2R,3R,3aS,7S,7aR)-3-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@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2O
InChIInChI=1S/C15H22O3/c1-9-5-4-6-11-12(16)15(8-14(9,11)3)10(2)7-18-13(15)17/h9,11-12,16H,2,4-8H2,1,3H3/t9-,11+,12+,14+,15+/m0/s1
InChIKeyQPPWVRIXJAAPPD-LTDFUNFTSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

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

(2R,3R,3aS,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one (PubChem CID 10705825) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R,3R,3aS,7S,7aR)-3-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,3R,3aS,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
PubChem CID10705825
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R,3R,3aS,7S,7aR)-3-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@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2O
InChIInChI=1S/C15H22O3/c1-9-5-4-6-11-12(16)15(8-14(9,11)3)10(2)7-18-13(15)17/h9,11-12,16H,2,4-8H2,1,3H3/t9-,11+,12+,14+,15+/m0/s1
InChIKeyQPPWVRIXJAAPPD-LTDFUNFTSA-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,3R,3aS,7S,7aR)-3-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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,7S,7aR)-3-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,3R,3aS,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one (CID 10705825) is (2R,3R,3aS,7S,7aR)-3-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,3R,3aS,7S,7aR)-3-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,3R,3aS,7S,7aR)-3-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@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2O.
What is the InChIKey of (2R,3R,3aS,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one?
The InChIKey is QPPWVRIXJAAPPD-LTDFUNFTSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-11-12(16)15(8-14(9,11)3)10(2)7-18-13(15)17/h9,11-12,16H,2,4-8H2,1,3H3/t9-,11+,12+,14+,15+/m0/s1.
What are the key properties of (2R,3R,3aS,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one?
(2R,3R,3aS,7S,7aR)-3-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,3R,3aS,7S,7aR)-3-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 10705825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).