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

C29H34O4 — CID 118000060

IUPAC(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
SMILESCC1C(OCc2ccccc2)C(OCc2ccccc2)[C@H](O)[C@H](C)C1OCc1ccccc1
InChIInChI=1S/C29H34O4/c1-21-26(30)29(33-20-25-16-10-5-11-17-25)28(32-19-24-14-8-4-9-15-24)22(2)27(21)31-18-23-12-6-3-7-13-23/h3-17,21-22,26-30H,18-20H2,1-2H3/t21-,22?,26+,27?,28?,29?/m0/s1
InChIKeyXXIGRPWMPPSHKB-UISZBFMBSA-N
MW446.59 g/mol
LogP5.39
Rot. Bonds9

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

(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol (PubChem CID 118000060) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
PubChem CID118000060
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
SMILESCC1C(OCc2ccccc2)C(OCc2ccccc2)[C@H](O)[C@H](C)C1OCc1ccccc1
InChIInChI=1S/C29H34O4/c1-21-26(30)29(33-20-25-16-10-5-11-17-25)28(32-19-24-14-8-4-9-15-24)22(2)27(21)31-18-23-12-6-3-7-13-23/h3-17,21-22,26-30H,18-20H2,1-2H3/t21-,22?,26+,27?,28?,29?/m0/s1
InChIKeyXXIGRPWMPPSHKB-UISZBFMBSA-N
XLogP5.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(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
(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,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol (CID 118000060) is (1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol is CC1C(OCc2ccccc2)C(OCc2ccccc2)[C@H](O)[C@H](C)C1OCc1ccccc1.
What is the InChIKey of (1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is XXIGRPWMPPSHKB-UISZBFMBSA-N. The full InChI is InChI=1S/C29H34O4/c1-21-26(30)29(33-20-25-16-10-5-11-17-25)28(32-19-24-14-8-4-9-15-24)22(2)27(21)31-18-23-12-6-3-7-13-23/h3-17,21-22,26-30H,18-20H2,1-2H3/t21-,22?,26+,27?,28?,29?/m0/s1.
What are the key properties of (1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 446.59 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 118000060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).