[4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate

C27H38O6S — CID 553318

IUPAC[4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate
SMILESCC(=O)OCC12C(CSc3ccccc3)CCC(C3OCCO3)C1C(C)C(C)CC2OC(C)=O
InChIInChI=1S/C27H38O6S/c1-17-14-24(33-20(4)29)27(16-32-19(3)28)21(15-34-22-8-6-5-7-9-22)10-11-23(25(27)18(17)2)26-30-12-13-31-26/h5-9,17-18,21,23-26H,10-16H2,1-4H3
InChIKeyZNTHQILPTBOBRU-UHFFFAOYSA-N
MW490.66 g/mol
LogP4.95
Rot. Bonds7

About [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate

[4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate (PubChem CID 553318) has the molecular formula C27H38O6S and a molecular weight of 490.66 g/mol. Its IUPAC name is [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate
PubChem CID553318
Molecular FormulaC27H38O6S
Molecular Weight490.66 g/mol
Exact Mass490.24
IUPAC Name[4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate
SMILESCC(=O)OCC12C(CSc3ccccc3)CCC(C3OCCO3)C1C(C)C(C)CC2OC(C)=O
InChIInChI=1S/C27H38O6S/c1-17-14-24(33-20(4)29)27(16-32-19(3)28)21(15-34-22-8-6-5-7-9-22)10-11-23(25(27)18(17)2)26-30-12-13-31-26/h5-9,17-18,21,23-26H,10-16H2,1-4H3
InChIKeyZNTHQILPTBOBRU-UHFFFAOYSA-N
XLogP4.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate with MolForge

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Related Compounds

(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
methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-14-phenylsulfanyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate
CID 134937516
(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
(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
(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
(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
[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
CID 11387981
[(2R,4aS,7S,8S,8aS)-3-(1,3-dioxolan-2-yl)-4a,8-dimethyl-7-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate
CID 21610190
[(2S,3S,4R,5S,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate
CID 101130776
[(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
CID 101348389

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate (CID 553318) is [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate is CC(=O)OCC12C(CSc3ccccc3)CCC(C3OCCO3)C1C(C)C(C)CC2OC(C)=O.
What is the InChIKey of [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate?
The InChIKey is ZNTHQILPTBOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6S/c1-17-14-24(33-20(4)29)27(16-32-19(3)28)21(15-34-22-8-6-5-7-9-22)10-11-23(25(27)18(17)2)26-30-12-13-31-26/h5-9,17-18,21,23-26H,10-16H2,1-4H3.
What are the key properties of [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate?
[4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate has a molecular weight of 490.66 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-8-(1,3-dioxolan-2-yl)-1,2-dimethyl-5-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]methyl acetate is sourced from PubChem (CID 553318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).