(3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one

C16H22O4 — CID 10880424

IUPAC(3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)C2=C[C@H]3CCCC[C@@H]3[C@@H](C3OCCO3)[C@H]21
InChIInChI=1S/C16H22O4/c1-9-13-12(15(17)20-9)8-10-4-2-3-5-11(10)14(13)16-18-6-7-19-16/h8-11,13-14,16H,2-7H2,1H3/t9-,10+,11-,13-,14+/m0/s1
InChIKeyJSOGCTHMPMATHW-GGFUIZRSSA-N
MW278.35 g/mol
LogP2.28
Rot. Bonds1

About (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one

(3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 10880424) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID10880424
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)C2=C[C@H]3CCCC[C@@H]3[C@@H](C3OCCO3)[C@H]21
InChIInChI=1S/C16H22O4/c1-9-13-12(15(17)20-9)8-10-4-2-3-5-11(10)14(13)16-18-6-7-19-16/h8-11,13-14,16H,2-7H2,1H3/t9-,10+,11-,13-,14+/m0/s1
InChIKeyJSOGCTHMPMATHW-GGFUIZRSSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Related Compounds

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CID 44575845
2beta-Methoxy-2-deethoxyphantomolin
CID 70697849
[(1S,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 73354392
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 168285889
[(1R,5aS,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10827493
2-Propenoic acid, 2-methyl-, (3aR,4S,8S,11S,11aS)-8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxy(6E)-cyclodeca(b)furan-4-yl ester
CID 5281493
2|A-Methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate
CID 73345320
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (Z)-2-methylbut-2-enoate
CID 168273890
[(1R,2S,6R,7S,11S)-11-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] (E)-2-methylbut-2-enoate
CID 168286244
[(1R,2S,6R,7S,11S)-11-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] 2-methylprop-2-enoate
CID 168287512
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 168291774
(6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 163070536

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one (CID 10880424) is (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one is C[C@@H]1OC(=O)C2=C[C@H]3CCCC[C@@H]3[C@@H](C3OCCO3)[C@H]21.
What is the InChIKey of (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is JSOGCTHMPMATHW-GGFUIZRSSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-13-12(15(17)20-9)8-10-4-2-3-5-11(10)14(13)16-18-6-7-19-16/h8-11,13-14,16H,2-7H2,1H3/t9-,10+,11-,13-,14+/m0/s1.
What are the key properties of (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
(3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 278.35 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 10880424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).