5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one

C19H30O2 — CID 59043423

IUPAC5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one
SMILESC=C1CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CCC(=O)O1
InChIInChI=1S/C19H30O2/c1-13-5-4-12-19(3)16(13)9-10-17(19)14(2)6-7-15-8-11-18(20)21-15/h14-17H,1,4-12H2,2-3H3/t14?,15?,16?,17-,19+/m1/s1
InChIKeyNTRNXEIZWNETDD-JDGNMUFWSA-N
MW290.45 g/mol
LogP4.88
Rot. Bonds4

About 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one

5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one (PubChem CID 59043423) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one.

Molecular Properties

Compound Name5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one
PubChem CID59043423
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one
SMILESC=C1CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CCC(=O)O1
InChIInChI=1S/C19H30O2/c1-13-5-4-12-19(3)16(13)9-10-17(19)14(2)6-7-15-8-11-18(20)21-15/h14-17H,1,4-12H2,2-3H3/t14?,15?,16?,17-,19+/m1/s1
InChIKeyNTRNXEIZWNETDD-JDGNMUFWSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Fukinanolide
CID 325065
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
(+)-Bakkenolide A
CID 442173
methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 637031
Negombatolactone
CID 46939593
9-Acetoxyfukinanolide
CID 5320805
ethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 76332083
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 76335695
(2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10243133
Bakkenolide J
CID 10711788
(2S,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10868243
(2R,3aS,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10868244

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one?
The IUPAC name of 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one (CID 59043423) is 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one.
What is the SMILES notation for 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one?
The canonical SMILES for 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one is C=C1CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CCC(=O)O1.
What is the InChIKey of 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one?
The InChIKey is NTRNXEIZWNETDD-JDGNMUFWSA-N. The full InChI is InChI=1S/C19H30O2/c1-13-5-4-12-19(3)16(13)9-10-17(19)14(2)6-7-15-8-11-18(20)21-15/h14-17H,1,4-12H2,2-3H3/t14?,15?,16?,17-,19+/m1/s1.
What are the key properties of 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one?
5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one has a molecular weight of 290.45 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one is sourced from PubChem (CID 59043423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).