(3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

C24H34O3S — CID 134979293

IUPAC(3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC(Sc4ccccc4)O[C@]3(C3OCCO3)CC[C@@H]12
InChIInChI=1S/C24H34O3S/c1-22(2)11-7-12-23(3)18(22)10-13-24(21-25-14-15-26-21)19(23)16-20(27-24)28-17-8-5-4-6-9-17/h4-6,8-9,18-21H,7,10-16H2,1-3H3/t18-,19+,20?,23-,24+/m0/s1
InChIKeyZFFJMEBPYMADKZ-WCGSRXODSA-N
MW402.60 g/mol
LogP5.88
Rot. Bonds3

About (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

(3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (PubChem CID 134979293) has the molecular formula C24H34O3S and a molecular weight of 402.60 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
PubChem CID134979293
Molecular FormulaC24H34O3S
Molecular Weight402.60 g/mol
Exact Mass402.22
IUPAC Name(3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC(Sc4ccccc4)O[C@]3(C3OCCO3)CC[C@@H]12
InChIInChI=1S/C24H34O3S/c1-22(2)11-7-12-23(3)18(22)10-13-24(21-25-14-15-26-21)19(23)16-20(27-24)28-17-8-5-4-6-9-17/h4-6,8-9,18-21H,7,10-16H2,1-3H3/t18-,19+,20?,23-,24+/m0/s1
InChIKeyZFFJMEBPYMADKZ-WCGSRXODSA-N
XLogP5.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran with MolForge

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Related Compounds

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CID 73351396
(3aR,5aR,6R,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,9a-dimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde
CID 14164163
8a-[(Acetyloxy)methyl]-5-(1,3-dioxolan-2-yl)-3,4-dimethyl-8-[(phenylsulfanyl)methyl]octahydro-1(1H)-naphthalenyl acetate
CID 553318
(3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
CID 57202301
(1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 139974292
(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]
CID 10893765
CID 11037993
CID 11037993
(1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol
CID 11046615
(6S,9R)-6-[(2R,4S)-4-(benzenesulfonyl)-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-9-methyl-1,4-dioxaspiro[4.5]decane
CID 24741097
(6S,9R)-9-methyl-6-[(2S)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane
CID 24741694
(6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane
CID 24741799
(1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 101203336

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The IUPAC name of (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (CID 134979293) is (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.
What is the SMILES notation for (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The canonical SMILES for (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is CC1(C)CCC[C@]2(C)[C@H]3CC(Sc4ccccc4)O[C@]3(C3OCCO3)CC[C@@H]12.
What is the InChIKey of (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The InChIKey is ZFFJMEBPYMADKZ-WCGSRXODSA-N. The full InChI is InChI=1S/C24H34O3S/c1-22(2)11-7-12-23(3)18(22)10-13-24(21-25-14-15-26-21)19(23)16-20(27-24)28-17-8-5-4-6-9-17/h4-6,8-9,18-21H,7,10-16H2,1-3H3/t18-,19+,20?,23-,24+/m0/s1.
What are the key properties of (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
(3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran has a molecular weight of 402.60 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is sourced from PubChem (CID 134979293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).