[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate

C14H23NO8S — CID 10713868

IUPAC[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1
InChIKeyDVCYUHZQROTSDG-PUHVVEEASA-N
MW365.40 g/mol
LogP0.14
Rot. Bonds3

About [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate

[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate (PubChem CID 10713868) has the molecular formula C14H23NO8S and a molecular weight of 365.40 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate
PubChem CID10713868
Molecular FormulaC14H23NO8S
Molecular Weight365.40 g/mol
Exact Mass365.11
IUPAC Name[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1
InChIKeyDVCYUHZQROTSDG-PUHVVEEASA-N
XLogP0.14
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate?
The IUPAC name of [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate (CID 10713868) is [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate?
The canonical SMILES for [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate is CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1.
What is the InChIKey of [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate?
The InChIKey is DVCYUHZQROTSDG-PUHVVEEASA-N. The full InChI is InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1.
What are the key properties of [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate?
[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate has a molecular weight of 365.40 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate is sourced from PubChem (CID 10713868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).