methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate

C21H32O4 — CID 23426274

IUPACmethyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate
SMILESC=C([C@@H]1C(=O)OC[C@@H]1CC(=O)OC)[C@H]1CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C21H32O4/c1-13(18-14(11-17(22)24-5)12-25-19(18)23)15-7-8-16-20(2,3)9-6-10-21(15,16)4/h14-16,18H,1,6-12H2,2-5H3/t14-,15+,16?,18-,21+/m0/s1
InChIKeyAUGASOGXBNPTHZ-UEMFNXARSA-N
MW348.48 g/mol
LogP4.14
Rot. Bonds4

About methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate

methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate (PubChem CID 23426274) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate
PubChem CID23426274
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate
SMILESC=C([C@@H]1C(=O)OC[C@@H]1CC(=O)OC)[C@H]1CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C21H32O4/c1-13(18-14(11-17(22)24-5)12-25-19(18)23)15-7-8-16-20(2,3)9-6-10-21(15,16)4/h14-16,18H,1,6-12H2,2-5H3/t14-,15+,16?,18-,21+/m0/s1
InChIKeyAUGASOGXBNPTHZ-UEMFNXARSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Fukinanolide
CID 325065
(+)-Bakkenolide A
CID 442173
Norrisolide
CID 11349389
(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
[(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 162874438
(2S,3aS,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10955504
(2R,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 11770403
methyl 2-[(3R,4R)-4-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate
CID 21726191
[(2R)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]but-3-enyl] acetate
CID 21726192
CID 23426865
CID 23426865
(3aS,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 134919288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate (CID 23426274) is methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate is C=C([C@@H]1C(=O)OC[C@@H]1CC(=O)OC)[C@H]1CCC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate?
The InChIKey is AUGASOGXBNPTHZ-UEMFNXARSA-N. The full InChI is InChI=1S/C21H32O4/c1-13(18-14(11-17(22)24-5)12-25-19(18)23)15-7-8-16-20(2,3)9-6-10-21(15,16)4/h14-16,18H,1,6-12H2,2-5H3/t14-,15+,16?,18-,21+/m0/s1.
What are the key properties of methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate?
methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate has a molecular weight of 348.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate is sourced from PubChem (CID 23426274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).