cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol

C12H24O3 — CID 121423126

IUPACcis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol
SMILESCC(C)(O)[C@@H]1CC(O)C[C@H](C(C)(C)O)C1
InChIInChI=1S/C12H24O3/c1-11(2,14)8-5-9(12(3,4)15)7-10(13)6-8/h8-10,13-15H,5-7H2,1-4H3/t8-,9+,10?
InChIKeyVAVUUPIHCOHNGU-ULKQDVFKSA-N
MW216.32 g/mol
LogP1.31
Rot. Bonds2

About cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol

cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol (PubChem CID 121423126) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol
PubChem CID121423126
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namecis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol
SMILESCC(C)(O)[C@@H]1CC(O)C[C@H](C(C)(C)O)C1
InChIInChI=1S/C12H24O3/c1-11(2,14)8-5-9(12(3,4)15)7-10(13)6-8/h8-10,13-15H,5-7H2,1-4H3/t8-,9+,10?
InChIKeyVAVUUPIHCOHNGU-ULKQDVFKSA-N
XLogP1.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol?
The IUPAC name of cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol (CID 121423126) is cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol?
The canonical SMILES for cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol is CC(C)(O)[C@@H]1CC(O)C[C@H](C(C)(C)O)C1.
What is the InChIKey of cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol?
The InChIKey is VAVUUPIHCOHNGU-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H24O3/c1-11(2,14)8-5-9(12(3,4)15)7-10(13)6-8/h8-10,13-15H,5-7H2,1-4H3/t8-,9+,10?.
What are the key properties of cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol?
cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol has a molecular weight of 216.32 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 121423126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).