(3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol

C14H17BrO2 — CID 135075788

IUPAC(3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol
SMILESCC(C)=C1C[C@H](c2ccccc2Br)OC[C@H]1O
InChIInChI=1S/C14H17BrO2/c1-9(2)11-7-14(17-8-13(11)16)10-5-3-4-6-12(10)15/h3-6,13-14,16H,7-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyKAPGBANVHPBZMY-ZIAGYGMSSA-N
MW297.19 g/mol
LogP3.61
Rot. Bonds1

About (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol

(3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol (PubChem CID 135075788) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol.

Molecular Properties

Compound Name(3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol
PubChem CID135075788
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name(3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol
SMILESCC(C)=C1C[C@H](c2ccccc2Br)OC[C@H]1O
InChIInChI=1S/C14H17BrO2/c1-9(2)11-7-14(17-8-13(11)16)10-5-3-4-6-12(10)15/h3-6,13-14,16H,7-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyKAPGBANVHPBZMY-ZIAGYGMSSA-N
XLogP3.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Bromophenyl)ethanol
CID 95455
(R)-1-(2-bromophenyl)ethanol
CID 2734868
1-(2-Bromophenyl)ethan-1-ol
CID 6950331
1-(2-Bromophenyl)-2-methylpropan-1-ol
CID 61725787
(2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58786146
Oxiranemethanol, 3-(4-bromophenyl)-, (2S-trans)-
CID 135681
(3S,6R)-6-(4-fluorophenyl)-4-propan-2-ylideneoxan-3-ol
CID 71608287
(1R,2R)-1,2-bis(2-bromophenyl)ethane-1,2-diol
CID 11734911
1-(2-Bromophenyl)-1-propanol
CID 13444279
(1r)-1-(2-Bromophenyl)ethan-1,2-diol
CID 101339414
(E)-6-(2-bromophenyl)-6-methoxy-5-methylhex-3-en-1-ol
CID 16759081
(2R,3R)-(+)-2,3-Epoxy-3-(4-bromophenyl)-1-propanol
CID 146550

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol?
The IUPAC name of (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol (CID 135075788) is (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol.
What is the SMILES notation for (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol?
The canonical SMILES for (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol is CC(C)=C1C[C@H](c2ccccc2Br)OC[C@H]1O.
What is the InChIKey of (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol?
The InChIKey is KAPGBANVHPBZMY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-9(2)11-7-14(17-8-13(11)16)10-5-3-4-6-12(10)15/h3-6,13-14,16H,7-8H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol?
(3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol has a molecular weight of 297.19 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol is sourced from PubChem (CID 135075788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).