(2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran

C20H21BrO3 — CID 46867888

IUPAC(2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran
SMILESCOc1cccc(CO[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CBr)c1
InChIInChI=1S/C20H21BrO3/c1-22-17-9-5-6-15(12-17)14-23-19-11-10-18(24-20(19)13-21)16-7-3-2-4-8-16/h2-12,18-20H,13-14H2,1H3/t18-,19-,20+/m0/s1
InChIKeyIDANHJVNMORBOH-SLFFLAALSA-N
MW389.29 g/mol
LogP4.67
Rot. Bonds6

About (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran

(2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran (PubChem CID 46867888) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran
PubChem CID46867888
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Name(2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran
SMILESCOc1cccc(CO[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CBr)c1
InChIInChI=1S/C20H21BrO3/c1-22-17-9-5-6-15(12-17)14-23-19-11-10-18(24-20(19)13-21)16-7-3-2-4-8-16/h2-12,18-20H,13-14H2,1H3/t18-,19-,20+/m0/s1
InChIKeyIDANHJVNMORBOH-SLFFLAALSA-N
XLogP4.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran (CID 46867888) is (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran is COc1cccc(CO[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CBr)c1.
What is the InChIKey of (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran?
The InChIKey is IDANHJVNMORBOH-SLFFLAALSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-22-17-9-5-6-15(12-17)14-23-19-11-10-18(24-20(19)13-21)16-7-3-2-4-8-16/h2-12,18-20H,13-14H2,1H3/t18-,19-,20+/m0/s1.
What are the key properties of (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran?
(2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran has a molecular weight of 389.29 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-2-(bromomethyl)-3-[(3-methoxyphenyl)methoxy]-6-phenyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 46867888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).