[(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

C20H30O5 — CID 10689217

IUPAC[(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
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)CC(C)C)CC[C@@H]1C)[C@H]2O
InChIInChI=1S/C20H30O5/c1-11(2)8-15(21)25-14-7-6-12(3)19(5)10-20(17(22)16(14)19)13(4)9-24-18(20)23/h11-12,14,16-17,22H,4,6-10H2,1-3,5H3/t12-,14-,16+,17+,19+,20+/m0/s1
InChIKeyYRGARSMVKDFOAY-XCJOJWPZSA-N
MW350.46 g/mol
LogP2.86
Rot. Bonds3

About [(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

[(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 (PubChem CID 10689217) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10689217
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(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
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)CC(C)C)CC[C@@H]1C)[C@H]2O
InChIInChI=1S/C20H30O5/c1-11(2)8-15(21)25-14-7-6-12(3)19(5)10-20(17(22)16(14)19)13(4)9-24-18(20)23/h11-12,14,16-17,22H,4,6-10H2,1-3,5H3/t12-,14-,16+,17+,19+,20+/m0/s1
InChIKeyYRGARSMVKDFOAY-XCJOJWPZSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)CC(C)C)CC[C@@H]1C)[C@H]2O.
What is the InChIKey of [(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?
The InChIKey is YRGARSMVKDFOAY-XCJOJWPZSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(2)8-15(21)25-14-7-6-12(3)19(5)10-20(17(22)16(14)19)13(4)9-24-18(20)23/h11-12,14,16-17,22H,4,6-10H2,1-3,5H3/t12-,14-,16+,17+,19+,20+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 350.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10689217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).