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

C17H24O4 — CID 102446504

IUPACmethyl (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
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2C(=O)OC
InChIInChI=1S/C17H24O4/c1-10-6-5-7-12-13(14(18)20-4)17(9-16(10,12)3)11(2)8-21-15(17)19/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13-,16+,17+/m0/s1
InChIKeyPVVSGFMNGQJRHI-GDZWHEEPSA-N
MW292.38 g/mol
LogP2.72
Rot. Bonds1

About 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

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 (PubChem CID 102446504) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID102446504
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl (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
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2C(=O)OC
InChIInChI=1S/C17H24O4/c1-10-6-5-7-12-13(14(18)20-4)17(9-16(10,12)3)11(2)8-21-15(17)19/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13-,16+,17+/m0/s1
InChIKeyPVVSGFMNGQJRHI-GDZWHEEPSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2R,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 146157897
(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,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,3aR,4'R,7S,7aR)-4',7,7a-trimethylspiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 24879817
(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
[(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
(1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform
CID 139092108
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
methyl (2S)-2-methyl-6-methylidenecyclohexane-1-carboxylate
CID 10899080
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
CID 133123520

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2C(=O)OC.
What is the InChIKey of 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?
The InChIKey is PVVSGFMNGQJRHI-GDZWHEEPSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-6-5-7-12-13(14(18)20-4)17(9-16(10,12)3)11(2)8-21-15(17)19/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13-,16+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 292.38 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102446504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).