(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

C24H32O4S — CID 14164163

IUPAC(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
SMILESC[C@]12CCC[C@@](C)(C=O)[C@@H]1CC[C@@]1(C3OCCO3)OC(Sc3ccccc3)C[C@H]21
InChIInChI=1S/C24H32O4S/c1-22(16-25)10-6-11-23(2)18(22)9-12-24(21-26-13-14-27-21)19(23)15-20(28-24)29-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3/t18-,19+,20?,22-,23-,24+/m0/s1
InChIKeyXWDOQQVXEGZPHL-PXMPNROJSA-N
MW416.58 g/mol
LogP5.06
Rot. Bonds4

About (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

(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 (PubChem CID 14164163) has the molecular formula C24H32O4S and a molecular weight of 416.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14164163
Molecular FormulaC24H32O4S
Molecular Weight416.58 g/mol
Exact Mass416.20
IUPAC Name(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
SMILESC[C@]12CCC[C@@](C)(C=O)[C@@H]1CC[C@@]1(C3OCCO3)OC(Sc3ccccc3)C[C@H]21
InChIInChI=1S/C24H32O4S/c1-22(16-25)10-6-11-23(2)18(22)9-12-24(21-26-13-14-27-21)19(23)15-20(28-24)29-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3/t18-,19+,20?,22-,23-,24+/m0/s1
InChIKeyXWDOQQVXEGZPHL-PXMPNROJSA-N
XLogP5.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
8a-[(Acetyloxy)methyl]-5-(1,3-dioxolan-2-yl)-3,4-dimethyl-8-[(phenylsulfanyl)methyl]octahydro-1(1H)-naphthalenyl acetate
CID 553318
(1R,4S,5R,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 10972558
(1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 11005010

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC[C@@](C)(C=O)[C@@H]1CC[C@@]1(C3OCCO3)OC(Sc3ccccc3)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is XWDOQQVXEGZPHL-PXMPNROJSA-N. The full InChI is InChI=1S/C24H32O4S/c1-22(16-25)10-6-11-23(2)18(22)9-12-24(21-26-13-14-27-21)19(23)15-20(28-24)29-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3/t18-,19+,20?,22-,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14164163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).