(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol

C10H18O3 — CID 101264945

IUPAC(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol
SMILESCC1(C)[C@H]2C[C@]1(O)C[C@H](O)[C@]2(C)O
InChIInChI=1S/C10H18O3/c1-8(2)6-4-10(8,13)5-7(11)9(6,3)12/h6-7,11-13H,4-5H2,1-3H3/t6-,7+,9-,10+/m1/s1
InChIKeyCLWVCZCCLFGIKZ-KDDQHCCQSA-N
MW186.25 g/mol
LogP0.28
Rot. Bonds

About (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol

(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol (PubChem CID 101264945) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol.

Molecular Properties

Compound Name(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol
PubChem CID101264945
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol
SMILESCC1(C)[C@H]2C[C@]1(O)C[C@H](O)[C@]2(C)O
InChIInChI=1S/C10H18O3/c1-8(2)6-4-10(8,13)5-7(11)9(6,3)12/h6-7,11-13H,4-5H2,1-3H3/t6-,7+,9-,10+/m1/s1
InChIKeyCLWVCZCCLFGIKZ-KDDQHCCQSA-N
XLogP0.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol with MolForge

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Related Compounds

(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 11875864
(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 2724867
carbanide;2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol;uranium
CID 149178506
(1R,2S,4R,6S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane-2,6-diol
CID 124526848
(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one
CID 170989083
(1R,2S,5R)-5-ethenyl-1-methylcyclopentane-1,2-diol
CID 130456562
2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
CID 102113359
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
2-methylbicyclo[1.1.0]butan-2-ol
CID 123776938
(3R,4R,6S,8S,9R,10R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
CID 131635673
(1S,3R,4R,6S,8S,9S,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
CID 10832965
(3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
CID 174086615

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol?
The IUPAC name of (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol (CID 101264945) is (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol.
What is the SMILES notation for (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol?
The canonical SMILES for (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol is CC1(C)[C@H]2C[C@]1(O)C[C@H](O)[C@]2(C)O.
What is the InChIKey of (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol?
The InChIKey is CLWVCZCCLFGIKZ-KDDQHCCQSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(2)6-4-10(8,13)5-7(11)9(6,3)12/h6-7,11-13H,4-5H2,1-3H3/t6-,7+,9-,10+/m1/s1.
What are the key properties of (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol?
(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol has a molecular weight of 186.25 g/mol, XLogP of 0.28, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol is sourced from PubChem (CID 101264945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).