[(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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Related Compounds

CID 53424425
CID 53424425
CID 145915961
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CID 68131667
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CID 70066458
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CID 89260651
CID 89260651
CID 90428984
CID 90428984
CID 123289912
CID 123289912
CID 123411719
CID 123411719
CID 142055764
CID 142055764
CID 146644669
CID 146644669
CID 148758431
CID 148758431
CID 175080439
CID 175080439

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).