(R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol

C28H30O3 — CID 71817361

IUPAC(R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESCOc1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H30O3/c1-30-26-17-15-21(16-18-26)9-8-14-24-19-25(27(29)22-10-4-2-5-11-22)20-31-28(24)23-12-6-3-7-13-23/h2-13,15-18,24-25,27-29H,14,19-20H2,1H3/b9-8+/t24-,25+,27-,28+/m0/s1
InChIKeyUYTIOEFERVNOFM-OKOIHKIFSA-N
MW414.55 g/mol
LogP6.23
Rot. Bonds7

About (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol

(R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (PubChem CID 71817361) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
PubChem CID71817361
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name(R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESCOc1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H30O3/c1-30-26-17-15-21(16-18-26)9-8-14-24-19-25(27(29)22-10-4-2-5-11-22)20-31-28(24)23-12-6-3-7-13-23/h2-13,15-18,24-25,27-29H,14,19-20H2,1H3/b9-8+/t24-,25+,27-,28+/m0/s1
InChIKeyUYTIOEFERVNOFM-OKOIHKIFSA-N
XLogP6.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The IUPAC name of (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (CID 71817361) is (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The canonical SMILES for (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is COc1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The InChIKey is UYTIOEFERVNOFM-OKOIHKIFSA-N. The full InChI is InChI=1S/C28H30O3/c1-30-26-17-15-21(16-18-26)9-8-14-24-19-25(27(29)22-10-4-2-5-11-22)20-31-28(24)23-12-6-3-7-13-23/h2-13,15-18,24-25,27-29H,14,19-20H2,1H3/b9-8+/t24-,25+,27-,28+/m0/s1.
What are the key properties of (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
(R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol has a molecular weight of 414.55 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(3R,5S,6S)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is sourced from PubChem (CID 71817361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).