[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate

C25H36O6 — CID 10598852

IUPAC[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)CC(C)C)CC[C@@H]1C)[C@H]2OC(=O)/C(C)=C\C
InChIInChI=1S/C25H36O6/c1-8-15(4)22(27)31-21-20-18(30-19(26)11-14(2)3)10-9-16(5)24(20,7)13-25(21)17(6)12-29-23(25)28/h8,14,16,18,20-21H,6,9-13H2,1-5,7H3/b15-8-/t16-,18-,20+,21+,24+,25+/m0/s1
InChIKeyFEOSJJVOVOZLPO-MIFJXOKWSA-N
MW432.56 g/mol
LogP4.38
Rot. Bonds5

About [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate

[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 10598852) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID10598852
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)CC(C)C)CC[C@@H]1C)[C@H]2OC(=O)/C(C)=C\C
InChIInChI=1S/C25H36O6/c1-8-15(4)22(27)31-21-20-18(30-19(26)11-14(2)3)10-9-16(5)24(20,7)13-25(21)17(6)12-29-23(25)28/h8,14,16,18,20-21H,6,9-13H2,1-5,7H3/b15-8-/t16-,18-,20+,21+,24+,25+/m0/s1
InChIKeyFEOSJJVOVOZLPO-MIFJXOKWSA-N
XLogP4.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
CID 154790774
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate
CID 163080476
[(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
CID 162828598
(7-acetyloxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl) 3-methylsulfinylprop-2-enoate
CID 85190767
[(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] (E)-2-methylbut-2-enoate
CID 11034953
[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate
CID 163040440
methyl (1R,2S,3aR,4S,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-carboxylate
CID 102446504
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
CID 162952387
[(4S,4aR,5S,8S,8aS,9R,9aR)-4,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate
CID 102141781
[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 163008533
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate (CID 10598852) is [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate is C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)CC(C)C)CC[C@@H]1C)[C@H]2OC(=O)/C(C)=C\C.
What is the InChIKey of [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is FEOSJJVOVOZLPO-MIFJXOKWSA-N. The full InChI is InChI=1S/C25H36O6/c1-8-15(4)22(27)31-21-20-18(30-19(26)11-14(2)3)10-9-16(5)24(20,7)13-25(21)17(6)12-29-23(25)28/h8,14,16,18,20-21H,6,9-13H2,1-5,7H3/b15-8-/t16-,18-,20+,21+,24+,25+/m0/s1.
What are the key properties of [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate?
[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 432.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 10598852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).