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

C22H34O4 — CID 23427492

IUPAC[3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate
SMILESC=C(C(COC(C)=O)C1COC(=O)C1)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C22H34O4/c1-14(17(13-25-15(2)23)16-11-20(24)26-12-16)18-7-8-19-21(3,4)9-6-10-22(18,19)5/h16-19H,1,6-13H2,2-5H3/t16?,17?,18-,19+,22-/m1/s1
InChIKeyYSVPPISDEFLICG-QQFZYOHASA-N
MW362.51 g/mol
LogP4.53
Rot. Bonds5

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

[3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate (PubChem CID 23427492) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate.

Molecular Properties

Compound Name[3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate
PubChem CID23427492
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate
SMILESC=C(C(COC(C)=O)C1COC(=O)C1)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C22H34O4/c1-14(17(13-25-15(2)23)16-11-20(24)26-12-16)18-7-8-19-21(3,4)9-6-10-22(18,19)5/h16-19H,1,6-13H2,2-5H3/t16?,17?,18-,19+,22-/m1/s1
InChIKeyYSVPPISDEFLICG-QQFZYOHASA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Fukinanolide
CID 325065
(+)-Bakkenolide A
CID 442173
Norrisolide
CID 11349389
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
(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
(2S,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione
CID 21607297
(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

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate?
The IUPAC name of [3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate (CID 23427492) is [3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate.
What is the SMILES notation for [3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate?
The canonical SMILES for [3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate is C=C(C(COC(C)=O)C1COC(=O)C1)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of [3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate?
The InChIKey is YSVPPISDEFLICG-QQFZYOHASA-N. The full InChI is InChI=1S/C22H34O4/c1-14(17(13-25-15(2)23)16-11-20(24)26-12-16)18-7-8-19-21(3,4)9-6-10-22(18,19)5/h16-19H,1,6-13H2,2-5H3/t16?,17?,18-,19+,22-/m1/s1.
What are the key properties of [3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate?
[3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate is sourced from PubChem (CID 23427492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).