(1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol

C31H39NO5 — CID 11730863

IUPAC(1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol
SMILESCCN(CC)C1[C@@H](O)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H39NO5/c1-3-32(4-2)26-27(33)29(35-20-23-14-8-5-9-15-23)31(37-22-25-18-12-7-13-19-25)30(28(26)34)36-21-24-16-10-6-11-17-24/h5-19,26-31,33-34H,3-4,20-22H2,1-2H3/t26?,27-,28+,29+,30-,31?
InChIKeySATQZKSPKFYINC-YNSVXXIFSA-N
MW505.66 g/mol
LogP4.19
Rot. Bonds12

About (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol

(1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol (PubChem CID 11730863) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol
PubChem CID11730863
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name(1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol
SMILESCCN(CC)C1[C@@H](O)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H39NO5/c1-3-32(4-2)26-27(33)29(35-20-23-14-8-5-9-15-23)31(37-22-25-18-12-7-13-19-25)30(28(26)34)36-21-24-16-10-6-11-17-24/h5-19,26-31,33-34H,3-4,20-22H2,1-2H3/t26?,27-,28+,29+,30-,31?
InChIKeySATQZKSPKFYINC-YNSVXXIFSA-N
XLogP4.19
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol with MolForge

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Launch Full Analysis

Related Compounds

(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
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 118000060
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
The IUPAC name of (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol (CID 11730863) is (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol.
What is the SMILES notation for (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
The canonical SMILES for (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol is CCN(CC)C1[C@@H](O)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
The InChIKey is SATQZKSPKFYINC-YNSVXXIFSA-N. The full InChI is InChI=1S/C31H39NO5/c1-3-32(4-2)26-27(33)29(35-20-23-14-8-5-9-15-23)31(37-22-25-18-12-7-13-19-25)30(28(26)34)36-21-24-16-10-6-11-17-24/h5-19,26-31,33-34H,3-4,20-22H2,1-2H3/t26?,27-,28+,29+,30-,31?.
What are the key properties of (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
(1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol has a molecular weight of 505.66 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol is sourced from PubChem (CID 11730863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).