[(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol

C14H15IO — CID 135039811

IUPAC[(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol
SMILESCC1=CCC(I)=C(c2ccccc2)[C@H]1CO
InChIInChI=1S/C14H15IO/c1-10-7-8-13(15)14(12(10)9-16)11-5-3-2-4-6-11/h2-7,12,16H,8-9H2,1H3/t12-/m0/s1
InChIKeyALXWPZAJZNNSTG-LBPRGKRZSA-N
MW326.18 g/mol
LogP3.79
Rot. Bonds2

About [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol

[(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol (PubChem CID 135039811) has the molecular formula C14H15IO and a molecular weight of 326.18 g/mol. Its IUPAC name is [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol
PubChem CID135039811
Molecular FormulaC14H15IO
Molecular Weight326.18 g/mol
Exact Mass326.02
IUPAC Name[(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol
SMILESCC1=CCC(I)=C(c2ccccc2)[C@H]1CO
InChIInChI=1S/C14H15IO/c1-10-7-8-13(15)14(12(10)9-16)11-5-3-2-4-6-11/h2-7,12,16H,8-9H2,1H3/t12-/m0/s1
InChIKeyALXWPZAJZNNSTG-LBPRGKRZSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol?
The IUPAC name of [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol (CID 135039811) is [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol.
What is the SMILES notation for [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol?
The canonical SMILES for [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol is CC1=CCC(I)=C(c2ccccc2)[C@H]1CO.
What is the InChIKey of [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol?
The InChIKey is ALXWPZAJZNNSTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15IO/c1-10-7-8-13(15)14(12(10)9-16)11-5-3-2-4-6-11/h2-7,12,16H,8-9H2,1H3/t12-/m0/s1.
What are the key properties of [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol?
[(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol has a molecular weight of 326.18 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-iodo-6-methyl-2-phenylcyclohexa-2,5-dien-1-yl]methanol is sourced from PubChem (CID 135039811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).