1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

C27H39NO5S — CID 11733680

IUPAC1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
SMILESC=CC[C@@]1(c2ccccc2)O[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)OC1=O
InChIInChI=1S/C27H39NO5S/c1-8-15-26(21-12-10-9-11-13-21)23(29)32-27(33-26)17-22-14-16-25(27,24(22,6)7)18-34(30,31)28(19(2)3)20(4)5/h8-13,19-20,22H,1,14-18H2,2-7H3/t22-,25+,26+,27-/m1/s1
InChIKeyMNDUYQVECRKRSK-LHIMOPHOSA-N
MW489.68 g/mol
LogP5.00
Rot. Bonds8

About 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (PubChem CID 11733680) has the molecular formula C27H39NO5S and a molecular weight of 489.68 g/mol. Its IUPAC name is 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
PubChem CID11733680
Molecular FormulaC27H39NO5S
Molecular Weight489.68 g/mol
Exact Mass489.25
IUPAC Name1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
SMILESC=CC[C@@]1(c2ccccc2)O[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)OC1=O
InChIInChI=1S/C27H39NO5S/c1-8-15-26(21-12-10-9-11-13-21)23(29)32-27(33-26)17-22-14-16-25(27,24(22,6)7)18-34(30,31)28(19(2)3)20(4)5/h8-13,19-20,22H,1,14-18H2,2-7H3/t22-,25+,26+,27-/m1/s1
InChIKeyMNDUYQVECRKRSK-LHIMOPHOSA-N
XLogP5.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate
CID 102017580
(5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
CID 59103221
(5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
CID 59103228
1'-[(Dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
CID 59103230
(5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
CID 59103234
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 10008541
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-methoxy-2-phenylacetate
CID 10053514
1-[(4S)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10115719
1-[(5R)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10182354
N,N-di(propan-2-yl)-1-[(4R)-4,7',7'-trimethyl-5-oxo-4-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 10226695
1-[(4R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10228168
1-[(4S)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10299325

Frequently Asked Questions

What is the IUPAC name of 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
The IUPAC name of 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (CID 11733680) is 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
The canonical SMILES for 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is C=CC[C@@]1(c2ccccc2)O[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)OC1=O.
What is the InChIKey of 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
The InChIKey is MNDUYQVECRKRSK-LHIMOPHOSA-N. The full InChI is InChI=1S/C27H39NO5S/c1-8-15-26(21-12-10-9-11-13-21)23(29)32-27(33-26)17-22-14-16-25(27,24(22,6)7)18-34(30,31)28(19(2)3)20(4)5/h8-13,19-20,22H,1,14-18H2,2-7H3/t22-,25+,26+,27-/m1/s1.
What are the key properties of 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide has a molecular weight of 489.68 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'S,2S,4S,4'R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is sourced from PubChem (CID 11733680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).