1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide

C15H27NO5S — CID 10854118

IUPAC1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@]12CC[C@@H](C[C@]13OC[C@H](CO)O3)C2(C)C
InChIInChI=1S/C15H27NO5S/c1-13(2)11-5-6-14(13,10-22(18,19)16(3)4)15(7-11)20-9-12(8-17)21-15/h11-12,17H,5-10H2,1-4H3/t11-,12-,14+,15+/m0/s1
InChIKeyMKRACYVTHNREMJ-DDHJSBNISA-N
MW333.45 g/mol
LogP0.81
Rot. Bonds4

About 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide

1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 10854118) has the molecular formula C15H27NO5S and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide
PubChem CID10854118
Molecular FormulaC15H27NO5S
Molecular Weight333.45 g/mol
Exact Mass333.16
IUPAC Name1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@]12CC[C@@H](C[C@]13OC[C@H](CO)O3)C2(C)C
InChIInChI=1S/C15H27NO5S/c1-13(2)11-5-6-14(13,10-22(18,19)16(3)4)15(7-11)20-9-12(8-17)21-15/h11-12,17H,5-10H2,1-4H3/t11-,12-,14+,15+/m0/s1
InChIKeyMKRACYVTHNREMJ-DDHJSBNISA-N
XLogP0.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide with MolForge

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Related Compounds

1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 101054642
N,N-di(propan-2-yl)-1-[(4R)-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 10271567
1-[(5R)-7',7'-dimethyl-4-oxo-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10273180
1-[(1'S,2S,4'R,5S)-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 11762146
N,N-di(propan-2-yl)-1-[(1'S,2S,4S,4'R)-4,7',7'-trimethyl-5-oxo-4-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 101054650
(2-methyl-2-prop-1-en-2-yl-1,3-dioxolan-4-yl)methanol
CID 130147634
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 160799627
[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 71445983
[2-methyl-2-(oxan-3-yl)-1,3-dioxolan-4-yl]methanol
CID 117168815
[(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol
CID 130831289
1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide
CID 157151062
[(3S)-5,5-dimethyloxolan-3-yl]methanol
CID 10796767

Frequently Asked Questions

What is the IUPAC name of 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide (CID 10854118) is 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@]12CC[C@@H](C[C@]13OC[C@H](CO)O3)C2(C)C.
What is the InChIKey of 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is MKRACYVTHNREMJ-DDHJSBNISA-N. The full InChI is InChI=1S/C15H27NO5S/c1-13(2)11-5-6-14(13,10-22(18,19)16(3)4)15(7-11)20-9-12(8-17)21-15/h11-12,17H,5-10H2,1-4H3/t11-,12-,14+,15+/m0/s1.
What are the key properties of 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide?
1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 333.45 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 10854118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).