(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]

C36H50O6S — CID 10984931

IUPAC(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2CC3(C[C@H]4[C@@H]2C=C(C)C[C@H]4[C@H](CS(=O)(=O)c2ccc(C)cc2)C(C)C)OCCO3)cc1
InChIInChI=1S/C36H50O6S/c1-24(2)35(23-43(37,38)30-13-7-25(3)8-14-30)32-18-26(4)17-31-33(19-36(20-34(31)32)41-15-16-42-36)27(5)21-40-22-28-9-11-29(39-6)12-10-28/h7-14,17,24,27,31-35H,15-16,18-23H2,1-6H3/t27-,31-,32-,33+,34+,35-/m1/s1
InChIKeyZZUASDAMZYMYMC-NTKVFSBVSA-N
MW610.86 g/mol
LogP7.25
Rot. Bonds11

About (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]

(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] (PubChem CID 10984931) has the molecular formula C36H50O6S and a molecular weight of 610.86 g/mol. Its IUPAC name is (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene].

Molecular Properties

Compound Name(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
PubChem CID10984931
Molecular FormulaC36H50O6S
Molecular Weight610.86 g/mol
Exact Mass610.33
IUPAC Name(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2CC3(C[C@H]4[C@@H]2C=C(C)C[C@H]4[C@H](CS(=O)(=O)c2ccc(C)cc2)C(C)C)OCCO3)cc1
InChIInChI=1S/C36H50O6S/c1-24(2)35(23-43(37,38)30-13-7-25(3)8-14-30)32-18-26(4)17-31-33(19-36(20-34(31)32)41-15-16-42-36)27(5)21-40-22-28-9-11-29(39-6)12-10-28/h7-14,17,24,27,31-35H,15-16,18-23H2,1-6H3/t27-,31-,32-,33+,34+,35-/m1/s1
InChIKeyZZUASDAMZYMYMC-NTKVFSBVSA-N
XLogP7.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] with MolForge

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Related Compounds

(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 11307849
[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane
CID 10940921
(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol
CID 11295813
(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 11478665
(2R)-2-[(1R,4aS,5R,8aR)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-7-oxo-2,4a,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylbutanoic acid
CID 11487561
[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate
CID 11181582
(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11016031
1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
CID 10903767
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde
CID 24796955
[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
CID 134962077
(2R,3S)-4-[(4-methoxyphenyl)methoxy]-3-[(4-methylphenyl)methoxy]butane-1,2-diol
CID 140633173

Frequently Asked Questions

What is the IUPAC name of (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The IUPAC name of (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] (CID 10984931) is (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene].
What is the SMILES notation for (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The canonical SMILES for (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] is COc1ccc(COC[C@@H](C)[C@@H]2CC3(C[C@H]4[C@@H]2C=C(C)C[C@H]4[C@H](CS(=O)(=O)c2ccc(C)cc2)C(C)C)OCCO3)cc1.
What is the InChIKey of (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The InChIKey is ZZUASDAMZYMYMC-NTKVFSBVSA-N. The full InChI is InChI=1S/C36H50O6S/c1-24(2)35(23-43(37,38)30-13-7-25(3)8-14-30)32-18-26(4)17-31-33(19-36(20-34(31)32)41-15-16-42-36)27(5)21-40-22-28-9-11-29(39-6)12-10-28/h7-14,17,24,27,31-35H,15-16,18-23H2,1-6H3/t27-,31-,32-,33+,34+,35-/m1/s1.
What are the key properties of (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] has a molecular weight of 610.86 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] is sourced from PubChem (CID 10984931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).