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

C29H32O2 — CID 71817519

IUPAC(R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESCc1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1C
InChIInChI=1S/C29H32O2/c1-21-16-17-23(18-22(21)2)10-9-15-26-19-27(28(30)24-11-5-3-6-12-24)20-31-29(26)25-13-7-4-8-14-25/h3-14,16-18,26-30H,15,19-20H2,1-2H3/b10-9+/t26-,27+,28-,29+/m0/s1
InChIKeyKUHSFXYVOZAGEF-LMLDXXQVSA-N
MW412.57 g/mol
LogP6.83
Rot. Bonds6

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

(R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (PubChem CID 71817519) has the molecular formula C29H32O2 and a molecular weight of 412.57 g/mol. Its IUPAC name is (R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
PubChem CID71817519
Molecular FormulaC29H32O2
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC Name(R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESCc1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1C
InChIInChI=1S/C29H32O2/c1-21-16-17-23(18-22(21)2)10-9-15-26-19-27(28(30)24-11-5-3-6-12-24)20-31-29(26)25-13-7-4-8-14-25/h3-14,16-18,26-30H,15,19-20H2,1-2H3/b10-9+/t26-,27+,28-,29+/m0/s1
InChIKeyKUHSFXYVOZAGEF-LMLDXXQVSA-N
XLogP6.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The IUPAC name of (R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (CID 71817519) is (R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The canonical SMILES for (R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is Cc1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1C.
What is the InChIKey of (R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The InChIKey is KUHSFXYVOZAGEF-LMLDXXQVSA-N. The full InChI is InChI=1S/C29H32O2/c1-21-16-17-23(18-22(21)2)10-9-15-26-19-27(28(30)24-11-5-3-6-12-24)20-31-29(26)25-13-7-4-8-14-25/h3-14,16-18,26-30H,15,19-20H2,1-2H3/b10-9+/t26-,27+,28-,29+/m0/s1.
What are the key properties of (R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
(R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol has a molecular weight of 412.57 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(3R,5S,6S)-5-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is sourced from PubChem (CID 71817519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).