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

C27H36O2 — CID 71817676

IUPAC(R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESCCCCCC/C=C/C[C@H]1C[C@@H]([C@@H](O)c2ccccc2)CO[C@@H]1c1ccccc1
InChIInChI=1S/C27H36O2/c1-2-3-4-5-6-7-10-19-24-20-25(26(28)22-15-11-8-12-16-22)21-29-27(24)23-17-13-9-14-18-23/h7-18,24-28H,2-6,19-21H2,1H3/b10-7+/t24-,25+,26-,27+/m0/s1
InChIKeyCKOJMIMSUCPIPR-IMHLBWHJSA-N
MW392.58 g/mol
LogP7.03
Rot. Bonds10

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

(R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (PubChem CID 71817676) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is (R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
PubChem CID71817676
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name(R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESCCCCCC/C=C/C[C@H]1C[C@@H]([C@@H](O)c2ccccc2)CO[C@@H]1c1ccccc1
InChIInChI=1S/C27H36O2/c1-2-3-4-5-6-7-10-19-24-20-25(26(28)22-15-11-8-12-16-22)21-29-27(24)23-17-13-9-14-18-23/h7-18,24-28H,2-6,19-21H2,1H3/b10-7+/t24-,25+,26-,27+/m0/s1
InChIKeyCKOJMIMSUCPIPR-IMHLBWHJSA-N
XLogP7.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
CID 71817363
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
(E)-1-phenyloct-2-en-1-ol
CID 10822082
1-[(2R,3S)-2-phenyloxetan-3-yl]hexan-1-ol
CID 15259342
octadec-3-en-2-ylbenzene
CID 140717946
heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242
dodec-3-en-2-ylbenzene
CID 140717956
[(E)-dodec-2-enyl] 2-phenylcyclopropane-1-carboxylate
CID 91723847
[(E)-dec-1-enyl]-phenyliodanium
CID 10906117
3-[(E)-oct-2-enyl]oxolan-2-ol
CID 135071288
(Z)-2,2-difluoro-1-phenyldec-3-en-1-ol
CID 102600669
(E)-2,2-difluoro-1-phenyldec-3-en-1-ol
CID 11821614

Frequently Asked Questions

What is the IUPAC name of (R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The IUPAC name of (R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (CID 71817676) is (R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The canonical SMILES for (R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is CCCCCC/C=C/C[C@H]1C[C@@H]([C@@H](O)c2ccccc2)CO[C@@H]1c1ccccc1.
What is the InChIKey of (R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The InChIKey is CKOJMIMSUCPIPR-IMHLBWHJSA-N. The full InChI is InChI=1S/C27H36O2/c1-2-3-4-5-6-7-10-19-24-20-25(26(28)22-15-11-8-12-16-22)21-29-27(24)23-17-13-9-14-18-23/h7-18,24-28H,2-6,19-21H2,1H3/b10-7+/t24-,25+,26-,27+/m0/s1.
What are the key properties of (R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
(R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol has a molecular weight of 392.58 g/mol, XLogP of 7.03, 10 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)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is sourced from PubChem (CID 71817676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).