(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol

C29H36O6 — CID 27531776

IUPAC(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
SMILESC=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCC=C)[C@H](O)[C@H]1OCC=C
InChIInChI=1S/C29H36O6/c1-4-17-31-25-24(30)26(32-18-5-2)28(34-20-22-13-9-7-10-14-22)29(27(25)33-19-6-3)35-21-23-15-11-8-12-16-23/h4-16,24-30H,1-3,17-21H2/t24-,25-,26-,27-,28+,29-/m1/s1
InChIKeyYOJSECIIMJKBIT-JWTUPCLRSA-N
MW480.60 g/mol
LogP4.25
Rot. Bonds15

About (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol

(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol (PubChem CID 27531776) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
PubChem CID27531776
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
SMILESC=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCC=C)[C@H](O)[C@H]1OCC=C
InChIInChI=1S/C29H36O6/c1-4-17-31-25-24(30)26(32-18-5-2)28(34-20-22-13-9-7-10-14-22)29(27(25)33-19-6-3)35-21-23-15-11-8-12-16-23/h4-16,24-30H,1-3,17-21H2/t24-,25-,26-,27-,28+,29-/m1/s1
InChIKeyYOJSECIIMJKBIT-JWTUPCLRSA-N
XLogP4.25
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
(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
(3aR,4S,5S,6R,7S,7aS)-6-phenylmethoxy-4,7-bis(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol
CID 14077537
(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
(1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol
CID 101166446
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol?
The IUPAC name of (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol (CID 27531776) is (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol is C=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCC=C)[C@H](O)[C@H]1OCC=C.
What is the InChIKey of (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol?
The InChIKey is YOJSECIIMJKBIT-JWTUPCLRSA-N. The full InChI is InChI=1S/C29H36O6/c1-4-17-31-25-24(30)26(32-18-5-2)28(34-20-22-13-9-7-10-14-22)29(27(25)33-19-6-3)35-21-23-15-11-8-12-16-23/h4-16,24-30H,1-3,17-21H2/t24-,25-,26-,27-,28+,29-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol?
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol has a molecular weight of 480.60 g/mol, XLogP of 4.25, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol is sourced from PubChem (CID 27531776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).