(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C26H34O5 — CID 24768952

IUPAC(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOCCCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C2CC2)cc1
InChIInChI=1S/C26H34O5/c27-11-1-2-16-3-5-17(6-4-16)12-20-13-19(9-10-22(20)18-7-8-18)23-14-21(15-28)24(29)26(31)25(23)30/h3-6,9-10,13,18,21,23-31H,1-2,7-8,11-12,14-15H2/t21-,23+,24-,25+,26+/m1/s1
InChIKeyMBOSHNMVOKOCQZ-PKSHOOMXSA-N
MW426.55 g/mol
LogP2.26
Rot. Bonds8

About (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 24768952) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID24768952
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOCCCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C2CC2)cc1
InChIInChI=1S/C26H34O5/c27-11-1-2-16-3-5-17(6-4-16)12-20-13-19(9-10-22(20)18-7-8-18)23-14-21(15-28)24(29)26(31)25(23)30/h3-6,9-10,13,18,21,23-31H,1-2,7-8,11-12,14-15H2/t21-,23+,24-,25+,26+/m1/s1
InChIKeyMBOSHNMVOKOCQZ-PKSHOOMXSA-N
XLogP2.26
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol with MolForge

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Related Compounds

(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 24768950
1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone
CID 24769658
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
(2S,3R,4R,5S,6R)-2-[3-[(4-bromophenyl)methyl]-4-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267200
(2R,4R,6S)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726154
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267202
(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 45107747
(2R,4R,6S)-2-[4-cyclopropyl-3-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143726330
4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
CID 143726224
(1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 118084694
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123259118
3-[4-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]propan-1-ol
CID 91082526

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 24768952) is (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is OCCCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C2CC2)cc1.
What is the InChIKey of (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is MBOSHNMVOKOCQZ-PKSHOOMXSA-N. The full InChI is InChI=1S/C26H34O5/c27-11-1-2-16-3-5-17(6-4-16)12-20-13-19(9-10-22(20)18-7-8-18)23-14-21(15-28)24(29)26(31)25(23)30/h3-6,9-10,13,18,21,23-31H,1-2,7-8,11-12,14-15H2/t21-,23+,24-,25+,26+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 426.55 g/mol, XLogP of 2.26, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 24768952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).