(1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol

C9H16O6 — CID 54385755

IUPAC(1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol
SMILESCC1(C)[C@]2(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@]12O
InChIInChI=1S/C9H16O6/c1-7(2)8(14)5(12)3(10)4(11)6(13)9(7,8)15/h3-6,10-15H,1-2H3/t3-,4-,5+,6+,8-,9+/m1/s1
InChIKeyVDCUMUFWPBCXLM-LIMOOSGTSA-N
MW220.22 g/mol
LogP-3.05
Rot. Bonds

About (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol

(1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol (PubChem CID 54385755) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol
PubChem CID54385755
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol
SMILESCC1(C)[C@]2(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@]12O
InChIInChI=1S/C9H16O6/c1-7(2)8(14)5(12)3(10)4(11)6(13)9(7,8)15/h3-6,10-15H,1-2H3/t3-,4-,5+,6+,8-,9+/m1/s1
InChIKeyVDCUMUFWPBCXLM-LIMOOSGTSA-N
XLogP-3.05
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.22
LogP ≤ 5-3.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol?
The IUPAC name of (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol (CID 54385755) is (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol?
The canonical SMILES for (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol is CC1(C)[C@]2(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@]12O.
What is the InChIKey of (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol?
The InChIKey is VDCUMUFWPBCXLM-LIMOOSGTSA-N. The full InChI is InChI=1S/C9H16O6/c1-7(2)8(14)5(12)3(10)4(11)6(13)9(7,8)15/h3-6,10-15H,1-2H3/t3-,4-,5+,6+,8-,9+/m1/s1.
What are the key properties of (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol?
(1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol has a molecular weight of 220.22 g/mol, XLogP of -3.05, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 54385755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).