(6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol

C23H28O5 — CID 46206830

IUPAC(6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol
SMILESCCc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H28O5/c1-3-15-5-7-16(8-6-15)10-18-11-17(9-4-14(18)2)21-19(24)20(25)22(26)23(28-21)12-27-13-23/h4-9,11,19-22,24-26H,3,10,12-13H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyYAFAFLBOUPHQDL-CZYKHXBRSA-N
MW384.47 g/mol
LogP2.07
Rot. Bonds4

About (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol

(6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol (PubChem CID 46206830) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol.

Molecular Properties

Compound Name(6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol
PubChem CID46206830
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol
SMILESCCc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H28O5/c1-3-15-5-7-16(8-6-15)10-18-11-17(9-4-14(18)2)21-19(24)20(25)22(26)23(28-21)12-27-13-23/h4-9,11,19-22,24-26H,3,10,12-13H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyYAFAFLBOUPHQDL-CZYKHXBRSA-N
XLogP2.07
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tofogliflozin
CID 46908929
Dimethyldibenzylidene sorbitol
CID 18666587
Velagliflozin
CID 24862817
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498385
(2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethylbenzyl)-2-(methoxymethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46906366
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol
CID 9797582
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 9798876
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(4-methylbenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9862956
(2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9929398
(2S,3R,4R,5S,6R)-2-(3-benzylphenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 10125816
(2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethylbenzyl)-2-((2-hydroxyethoxy)methyl)phenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 24948046
(2S,3R,4R,5S,6R)-2-(2-(allyloxymethyl)-4-chloro-5-(4-ethylbenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 25168565

Frequently Asked Questions

What is the IUPAC name of (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol?
The IUPAC name of (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol (CID 46206830) is (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol.
What is the SMILES notation for (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol?
The canonical SMILES for (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol is CCc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.
What is the InChIKey of (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol?
The InChIKey is YAFAFLBOUPHQDL-CZYKHXBRSA-N. The full InChI is InChI=1S/C23H28O5/c1-3-15-5-7-16(8-6-15)10-18-11-17(9-4-14(18)2)21-19(24)20(25)22(26)23(28-21)12-27-13-23/h4-9,11,19-22,24-26H,3,10,12-13H2,1-2H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol?
(6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol has a molecular weight of 384.47 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8R,9S)-6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-2,5-dioxaspiro[3.5]nonane-7,8,9-triol is sourced from PubChem (CID 46206830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).