methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate

C19H24O4 — CID 163047012

IUPACmethyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate
SMILESC=C[C@@]1(C)C=C2C(CC(=O)OC)=C[C@@H]3C(=O)OC[C@]3(C)[C@@H]2CC1
InChIInChI=1S/C19H24O4/c1-5-18(2)7-6-14-13(10-18)12(9-16(20)22-4)8-15-17(21)23-11-19(14,15)3/h5,8,10,14-15H,1,6-7,9,11H2,2-4H3/t14-,15-,18-,19-/m1/s1
InChIKeyRGAWDQLBIFAKJG-OHDICMOHSA-N
MW316.40 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate

methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate (PubChem CID 163047012) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate
PubChem CID163047012
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namemethyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate
SMILESC=C[C@@]1(C)C=C2C(CC(=O)OC)=C[C@@H]3C(=O)OC[C@]3(C)[C@@H]2CC1
InChIInChI=1S/C19H24O4/c1-5-18(2)7-6-14-13(10-18)12(9-16(20)22-4)8-15-17(21)23-11-19(14,15)3/h5,8,10,14-15H,1,6-7,9,11H2,2-4H3/t14-,15-,18-,19-/m1/s1
InChIKeyRGAWDQLBIFAKJG-OHDICMOHSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate with MolForge

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Related Compounds

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(3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one
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dimethyl poricoate C
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methyl 3-[(3S,5aS,6S,7S,9bS)-3,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,5,5a,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 145960151
Oblongolide
CID 176630
methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate
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CID 10633476
3,5,8a-Trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 13769915
1-Ethyl-1-methyl-1a,3a,6,7-tetrahydrocyclopropa[c][2]benzofuran-3-one
CID 158018
(1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 10733005
(3R,3aR,9S,9aR,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 636527
(3R,3aR,9S,9aS,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 10331606

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate?
The IUPAC name of methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate (CID 163047012) is methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate is C=C[C@@]1(C)C=C2C(CC(=O)OC)=C[C@@H]3C(=O)OC[C@]3(C)[C@@H]2CC1.
What is the InChIKey of methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate?
The InChIKey is RGAWDQLBIFAKJG-OHDICMOHSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-18(2)7-6-14-13(10-18)12(9-16(20)22-4)8-15-17(21)23-11-19(14,15)3/h5,8,10,14-15H,1,6-7,9,11H2,2-4H3/t14-,15-,18-,19-/m1/s1.
What are the key properties of methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate?
methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate has a molecular weight of 316.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate is sourced from PubChem (CID 163047012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).