(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol

C26H32O6 — CID 7099090

IUPAC(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
SMILESC=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCC=C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H32O6/c1-3-15-29-23-21(27)22(28)24(30-16-4-2)26(32-18-20-13-9-6-10-14-20)25(23)31-17-19-11-7-5-8-12-19/h3-14,21-28H,1-2,15-18H2/t21-,22+,23-,24+,25-,26-/m0/s1
InChIKeyWZERQFNBSBWGLE-HQJTZPOCSA-N
MW440.54 g/mol
LogP3.04
Rot. Bonds12

About (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol

(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol (PubChem CID 7099090) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
PubChem CID7099090
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
SMILESC=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCC=C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H32O6/c1-3-15-29-23-21(27)22(28)24(30-16-4-2)26(32-18-20-13-9-6-10-14-20)25(23)31-17-19-11-7-5-8-12-19/h3-14,21-28H,1-2,15-18H2/t21-,22+,23-,24+,25-,26-/m0/s1
InChIKeyWZERQFNBSBWGLE-HQJTZPOCSA-N
XLogP3.04
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
(1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol
CID 101166446
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
(3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-ol
CID 14655276

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol (CID 7099090) is (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol is C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCC=C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol?
The InChIKey is WZERQFNBSBWGLE-HQJTZPOCSA-N. The full InChI is InChI=1S/C26H32O6/c1-3-15-29-23-21(27)22(28)24(30-16-4-2)26(32-18-20-13-9-6-10-14-20)25(23)31-17-19-11-7-5-8-12-19/h3-14,21-28H,1-2,15-18H2/t21-,22+,23-,24+,25-,26-/m0/s1.
What are the key properties of (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol?
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol has a molecular weight of 440.54 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol is sourced from PubChem (CID 7099090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).