(1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol

C12H22O2 — CID 99722808

IUPAC(1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@](C)(O)[C@@]2(C)O
InChIInChI=1S/C12H22O2/c1-9(2)8-6-7-10(9,3)12(5,14)11(8,4)13/h8,13-14H,6-7H2,1-5H3/t8-,10+,11+,12-/m1/s1
InChIKeyNWNHTCHLLIXGBV-NUGNTBJXSA-N
MW198.31 g/mol
LogP1.94
Rot. Bonds

About (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol

(1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol (PubChem CID 99722808) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol
PubChem CID99722808
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@](C)(O)[C@@]2(C)O
InChIInChI=1S/C12H22O2/c1-9(2)8-6-7-10(9,3)12(5,14)11(8,4)13/h8,13-14H,6-7H2,1-5H3/t8-,10+,11+,12-/m1/s1
InChIKeyNWNHTCHLLIXGBV-NUGNTBJXSA-N
XLogP1.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol?
The IUPAC name of (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol (CID 99722808) is (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol.
What is the SMILES notation for (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol?
The canonical SMILES for (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol is CC1(C)[C@H]2CC[C@]1(C)[C@@](C)(O)[C@@]2(C)O.
What is the InChIKey of (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is NWNHTCHLLIXGBV-NUGNTBJXSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)8-6-7-10(9,3)12(5,14)11(8,4)13/h8,13-14H,6-7H2,1-5H3/t8-,10+,11+,12-/m1/s1.
What are the key properties of (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol?
(1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 198.31 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-1,2,3,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diol is sourced from PubChem (CID 99722808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).