[(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

C19H28O5 — CID 10711913

IUPAC[(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
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(=O)C(C)C)[C@@H](O)CC[C@@H]1C
InChIInChI=1S/C19H28O5/c1-10(2)16(21)24-15-14-13(20)7-6-11(3)18(14,5)9-19(15)12(4)8-23-17(19)22/h10-11,13-15,20H,4,6-9H2,1-3,5H3/t11-,13-,14+,15+,18+,19+/m0/s1
InChIKeyVSLKGPYHLGIYBG-ZUHYYECNSA-N
MW336.43 g/mol
LogP2.47
Rot. Bonds2

About [(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

[(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 (PubChem CID 10711913) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10711913
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(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
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(=O)C(C)C)[C@@H](O)CC[C@@H]1C
InChIInChI=1S/C19H28O5/c1-10(2)16(21)24-15-14-13(20)7-6-11(3)18(14,5)9-19(15)12(4)8-23-17(19)22/h10-11,13-15,20H,4,6-9H2,1-3,5H3/t11-,13-,14+,15+,18+,19+/m0/s1
InChIKeyVSLKGPYHLGIYBG-ZUHYYECNSA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

Bakkenolide D
CID 12299953
Fukinolide
CID 101289733
Spiro[furan-3(2H),2'-[2H]inden]-2-one, 1'-(acetyloxy)decahydro-3'a,4'-dimethyl-4-methylene-, (1'R,2'R,3'aR,4'S,7'aS)-
CID 78385431
Homofukinolide
CID 131751601
Bakkenolide C
CID 12299952
Butanoic acid, 2-methyl-, 3a(2)-(acetyloxy)decahydro-7a(2),7a(2)a-dimethyl-4-methylene-2-oxospiro[furan-3(2H),2a(2)-[2H]inden]-4a(2)-yl ester, [2a(2)R-[2a(2)I+/-,3a(2)I+/-,3a(2)aI+/-,4a(2)I(2)(S*),7a(2)I+/-,7a(2)aI+/-]]-
CID 78384824
(-)-Bakkenolide D
CID 12299954
CID 101297666
CID 101297666
[(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
(-)-Bakkenolide B
CID 11165211

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(=O)C(C)C)[C@@H](O)CC[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is VSLKGPYHLGIYBG-ZUHYYECNSA-N. The full InChI is InChI=1S/C19H28O5/c1-10(2)16(21)24-15-14-13(20)7-6-11(3)18(14,5)9-19(15)12(4)8-23-17(19)22/h10-11,13-15,20H,4,6-9H2,1-3,5H3/t11-,13-,14+,15+,18+,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 336.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10711913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).