[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

C30H38O6S — CID 127035548

IUPAC[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CC(Sc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C30H38O6S/c1-19-11-12-26-29(4,15-13-27(36-21(3)32)30(26,5)18-35-20(2)31)24(19)17-25(23-14-16-34-28(23)33)37-22-9-7-6-8-10-22/h6-10,14,24-27H,1,11-13,15-18H2,2-5H3/t24-,25?,26+,27-,29+,30+/m1/s1
InChIKeyVXBFPGMMVNWWCC-PLUWSZGGSA-N
MW526.70 g/mol
LogP5.90
Rot. Bonds8

About [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 127035548) has the molecular formula C30H38O6S and a molecular weight of 526.70 g/mol. Its IUPAC name is [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID127035548
Molecular FormulaC30H38O6S
Molecular Weight526.70 g/mol
Exact Mass526.24
IUPAC Name[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CC(Sc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C30H38O6S/c1-19-11-12-26-29(4,15-13-27(36-21(3)32)30(26,5)18-35-20(2)31)24(19)17-25(23-14-16-34-28(23)33)37-22-9-7-6-8-10-22/h6-10,14,24-27H,1,11-13,15-18H2,2-5H3/t24-,25?,26+,27-,29+,30+/m1/s1
InChIKeyVXBFPGMMVNWWCC-PLUWSZGGSA-N
XLogP5.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (CID 127035548) is [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CC(Sc1ccccc1)C1=CCOC1=O.
What is the InChIKey of [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is VXBFPGMMVNWWCC-PLUWSZGGSA-N. The full InChI is InChI=1S/C30H38O6S/c1-19-11-12-26-29(4,15-13-27(36-21(3)32)30(26,5)18-35-20(2)31)24(19)17-25(23-14-16-34-28(23)33)37-22-9-7-6-8-10-22/h6-10,14,24-27H,1,11-13,15-18H2,2-5H3/t24-,25?,26+,27-,29+,30+/m1/s1.
What are the key properties of [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 526.70 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 127035548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).