[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol

C8H11ClO2 — CID 97304764

IUPAC[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
SMILESCO[C@]1(Cl)C=CC=C[C@H]1CO
InChIInChI=1S/C8H11ClO2/c1-11-8(9)5-3-2-4-7(8)6-10/h2-5,7,10H,6H2,1H3/t7-,8+/m0/s1
InChIKeyWLVZFCLGSVUWSF-JGVFFNPUSA-N
MW174.63 g/mol
LogP1.30
Rot. Bonds2

About [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol

[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol (PubChem CID 97304764) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

Compound Name[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
PubChem CID97304764
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
SMILESCO[C@]1(Cl)C=CC=C[C@H]1CO
InChIInChI=1S/C8H11ClO2/c1-11-8(9)5-3-2-4-7(8)6-10/h2-5,7,10H,6H2,1H3/t7-,8+/m0/s1
InChIKeyWLVZFCLGSVUWSF-JGVFFNPUSA-N
XLogP1.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol?
The IUPAC name of [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol (CID 97304764) is [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol.
What is the SMILES notation for [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol?
The canonical SMILES for [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol is CO[C@]1(Cl)C=CC=C[C@H]1CO.
What is the InChIKey of [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol?
The InChIKey is WLVZFCLGSVUWSF-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-11-8(9)5-3-2-4-7(8)6-10/h2-5,7,10H,6H2,1H3/t7-,8+/m0/s1.
What are the key properties of [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol?
[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 174.63 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 97304764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).