(2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one

C18H30O3 — CID 6545665

IUPAC(2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@]1(O)CCCC[C@H]1C1(O)CCCCC1
InChIInChI=1S/C18H30O3/c19-15-9-3-2-8-14(15)18(21)13-7-4-10-16(18)17(20)11-5-1-6-12-17/h14,16,20-21H,1-13H2/t14-,16+,18-/m1/s1
InChIKeyXPHGQALOCHSETF-UWWQBHOKSA-N
MW294.44 g/mol
LogP3.36
Rot. Bonds2

About (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one

(2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one (PubChem CID 6545665) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one
PubChem CID6545665
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@]1(O)CCCC[C@H]1C1(O)CCCCC1
InChIInChI=1S/C18H30O3/c19-15-9-3-2-8-14(15)18(21)13-7-4-10-16(18)17(20)11-5-1-6-12-17/h14,16,20-21H,1-13H2/t14-,16+,18-/m1/s1
InChIKeyXPHGQALOCHSETF-UWWQBHOKSA-N
XLogP3.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one (CID 6545665) is (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@]1(O)CCCC[C@H]1C1(O)CCCCC1.
What is the InChIKey of (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one?
The InChIKey is XPHGQALOCHSETF-UWWQBHOKSA-N. The full InChI is InChI=1S/C18H30O3/c19-15-9-3-2-8-14(15)18(21)13-7-4-10-16(18)17(20)11-5-1-6-12-17/h14,16,20-21H,1-13H2/t14-,16+,18-/m1/s1.
What are the key properties of (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one?
(2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one has a molecular weight of 294.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one is sourced from PubChem (CID 6545665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).