[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone

C13H18O3 — CID 90147758

IUPAC[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone
SMILESO=C(C1C=C[C@H](O)CC1)[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C13H18O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1,3,5,7,9-12,14-15H,2,4,6,8H2/t9-,10?,11+,12-/m0/s1
InChIKeyKRNSZUITAJQQJZ-BEZGRXCVSA-N
MW222.28 g/mol
LogP1.21
Rot. Bonds2

About [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone

[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone (PubChem CID 90147758) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone.

Molecular Properties

Compound Name[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone
PubChem CID90147758
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone
SMILESO=C(C1C=C[C@H](O)CC1)[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C13H18O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1,3,5,7,9-12,14-15H,2,4,6,8H2/t9-,10?,11+,12-/m0/s1
InChIKeyKRNSZUITAJQQJZ-BEZGRXCVSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone?
The IUPAC name of [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone (CID 90147758) is [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone.
What is the SMILES notation for [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone?
The canonical SMILES for [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone is O=C(C1C=C[C@H](O)CC1)[C@H]1C=C[C@@H](O)CC1.
What is the InChIKey of [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone?
The InChIKey is KRNSZUITAJQQJZ-BEZGRXCVSA-N. The full InChI is InChI=1S/C13H18O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1,3,5,7,9-12,14-15H,2,4,6,8H2/t9-,10?,11+,12-/m0/s1.
What are the key properties of [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone?
[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone has a molecular weight of 222.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone is sourced from PubChem (CID 90147758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).