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

C27H27FO2 — CID 71817363

IUPAC(R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)[C@H]1CO[C@H](c2ccccc2)[C@@H](C/C=C/c2cccc(F)c2)C1
InChIInChI=1S/C27H27FO2/c28-25-16-8-10-20(17-25)9-7-15-23-18-24(26(29)21-11-3-1-4-12-21)19-30-27(23)22-13-5-2-6-14-22/h1-14,16-17,23-24,26-27,29H,15,18-19H2/b9-7+/t23-,24+,26-,27+/m0/s1
InChIKeyWRKSLEZZGHHOED-FSVKHWOVSA-N
MW402.51 g/mol
LogP6.36
Rot. Bonds6

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

(R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (PubChem CID 71817363) has the molecular formula C27H27FO2 and a molecular weight of 402.51 g/mol. Its IUPAC name is (R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
PubChem CID71817363
Molecular FormulaC27H27FO2
Molecular Weight402.51 g/mol
Exact Mass402.20
IUPAC Name(R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)[C@H]1CO[C@H](c2ccccc2)[C@@H](C/C=C/c2cccc(F)c2)C1
InChIInChI=1S/C27H27FO2/c28-25-16-8-10-20(17-25)9-7-15-23-18-24(26(29)21-11-3-1-4-12-21)19-30-27(23)22-13-5-2-6-14-22/h1-14,16-17,23-24,26-27,29H,15,18-19H2/b9-7+/t23-,24+,26-,27+/m0/s1
InChIKeyWRKSLEZZGHHOED-FSVKHWOVSA-N
XLogP6.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011257
(2R,3S,4S,5R)-2,5-bis(benzyloxy)-1,6-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011274
(2R,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol
CID 3011275
(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011286
(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011287
(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011255
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(3-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011260
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011261
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol
CID 3011262
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(2,4-difluorophenyl)methoxy]hexane-3,4-diol
CID 3011263
(2R,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011272
(2R,3S,4S,5R)-2,5-bis(benzyloxy)-1,6-bis[(3-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011273

Frequently Asked Questions

What is the IUPAC name of (R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The IUPAC name of (R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (CID 71817363) is (R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The canonical SMILES for (R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is O[C@@H](c1ccccc1)[C@H]1CO[C@H](c2ccccc2)[C@@H](C/C=C/c2cccc(F)c2)C1.
What is the InChIKey of (R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The InChIKey is WRKSLEZZGHHOED-FSVKHWOVSA-N. The full InChI is InChI=1S/C27H27FO2/c28-25-16-8-10-20(17-25)9-7-15-23-18-24(26(29)21-11-3-1-4-12-21)19-30-27(23)22-13-5-2-6-14-22/h1-14,16-17,23-24,26-27,29H,15,18-19H2/b9-7+/t23-,24+,26-,27+/m0/s1.
What are the key properties of (R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
(R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol has a molecular weight of 402.51 g/mol, XLogP of 6.36, 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-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is sourced from PubChem (CID 71817363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).