(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol

C25H34O6 — CID 46854914

IUPAC(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol
SMILESCCCCCC1(O)[C@H](O)[C@@H](OCc2ccccc2)C(O)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C25H34O6/c1-2-3-10-15-25(29)23(27)21(30-16-18-11-6-4-7-12-18)20(26)22(24(25)28)31-17-19-13-8-5-9-14-19/h4-9,11-14,20-24,26-29H,2-3,10,15-17H2,1H3/t20?,21-,22-,23-,24+,25?/m0/s1
InChIKeyNQBHYGYJODWJAA-CPEJVWAMSA-N
MW430.54 g/mol
LogP2.56
Rot. Bonds10

About (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol

(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol (PubChem CID 46854914) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol.

Molecular Properties

Compound Name(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol
PubChem CID46854914
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol
SMILESCCCCCC1(O)[C@H](O)[C@@H](OCc2ccccc2)C(O)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C25H34O6/c1-2-3-10-15-25(29)23(27)21(30-16-18-11-6-4-7-12-18)20(26)22(24(25)28)31-17-19-13-8-5-9-14-19/h4-9,11-14,20-24,26-29H,2-3,10,15-17H2,1H3/t20?,21-,22-,23-,24+,25?/m0/s1
InChIKeyNQBHYGYJODWJAA-CPEJVWAMSA-N
XLogP2.56
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 71818496
(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,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
(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102410238
(1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11734665
(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 134830931
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol
CID 102349727
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol?
The IUPAC name of (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol (CID 46854914) is (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol.
What is the SMILES notation for (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol?
The canonical SMILES for (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol is CCCCCC1(O)[C@H](O)[C@@H](OCc2ccccc2)C(O)[C@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol?
The InChIKey is NQBHYGYJODWJAA-CPEJVWAMSA-N. The full InChI is InChI=1S/C25H34O6/c1-2-3-10-15-25(29)23(27)21(30-16-18-11-6-4-7-12-18)20(26)22(24(25)28)31-17-19-13-8-5-9-14-19/h4-9,11-14,20-24,26-29H,2-3,10,15-17H2,1H3/t20?,21-,22-,23-,24+,25?/m0/s1.
What are the key properties of (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol?
(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol has a molecular weight of 430.54 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol is sourced from PubChem (CID 46854914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).