[(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate

C30H38O7S — CID 155526294

IUPAC[(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](CC(Sc3ccccc3)C3=CCOC3=O)[C@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C30H38O7S/c1-19(31)35-17-29(4)24-10-14-30(18-36-30)25(28(24,3)13-11-26(29)37-20(2)32)16-23(22-12-15-34-27(22)33)38-21-8-6-5-7-9-21/h5-9,12,23-26H,10-11,13-18H2,1-4H3/t23?,24-,25-,26+,28+,29-,30+/m0/s1
InChIKeyBJMAYYVMYJSQEM-DYBYRJLESA-N
MW542.69 g/mol
LogP5.12
Rot. Bonds8

About [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate

[(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate (PubChem CID 155526294) has the molecular formula C30H38O7S and a molecular weight of 542.69 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate
PubChem CID155526294
Molecular FormulaC30H38O7S
Molecular Weight542.69 g/mol
Exact Mass542.23
IUPAC Name[(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](CC(Sc3ccccc3)C3=CCOC3=O)[C@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C30H38O7S/c1-19(31)35-17-29(4)24-10-14-30(18-36-30)25(28(24,3)13-11-26(29)37-20(2)32)16-23(22-12-15-34-27(22)33)38-21-8-6-5-7-9-21/h5-9,12,23-26H,10-11,13-18H2,1-4H3/t23?,24-,25-,26+,28+,29-,30+/m0/s1
InChIKeyBJMAYYVMYJSQEM-DYBYRJLESA-N
XLogP5.12
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate (CID 155526294) is [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](CC(Sc3ccccc3)C3=CCOC3=O)[C@]2(C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate?
The InChIKey is BJMAYYVMYJSQEM-DYBYRJLESA-N. The full InChI is InChI=1S/C30H38O7S/c1-19(31)35-17-29(4)24-10-14-30(18-36-30)25(28(24,3)13-11-26(29)37-20(2)32)16-23(22-12-15-34-27(22)33)38-21-8-6-5-7-9-21/h5-9,12,23-26H,10-11,13-18H2,1-4H3/t23?,24-,25-,26+,28+,29-,30+/m0/s1.
What are the key properties of [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate?
[(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate has a molecular weight of 542.69 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S,6S,8aS)-2-acetyloxy-1,4a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate is sourced from PubChem (CID 155526294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).