(5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol

C24H30O5 — CID 46881762

IUPAC(5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@]4(CCCO4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C24H30O5/c1-3-16-6-8-17(9-7-16)13-19-14-18(10-5-15(19)2)22-20(25)21(26)23(27)24(29-22)11-4-12-28-24/h5-10,14,20-23,25-27H,3-4,11-13H2,1-2H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyDDOXILQISMHBNE-URYYLNOGSA-N
MW398.50 g/mol
LogP2.81
Rot. Bonds4

About (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol

(5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol (PubChem CID 46881762) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol.

Molecular Properties

Compound Name(5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol
PubChem CID46881762
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@]4(CCCO4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C24H30O5/c1-3-16-6-8-17(9-7-16)13-19-14-18(10-5-15(19)2)22-20(25)21(26)23(27)24(29-22)11-4-12-28-24/h5-10,14,20-23,25-27H,3-4,11-13H2,1-2H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyDDOXILQISMHBNE-URYYLNOGSA-N
XLogP2.81
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-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
Tribenoside
CID 196122
Di-p-methylbenzylidenesorbitol
CID 6850837
2,6-Bis(4-ethylphenyl)perhydro-1,3,5,7-tetraoxanaphth-4-ylethane-1,2-diol
CID 9866479
Dimethyldibenzylidene sorbitol
CID 18666587
1,2,3-Trideoxy-4,6:5,7-bis-O-((4-propylphenyl)methylene)-nonitol
CID 58995446
(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
Di(p-tolylidene)sorbitol
CID 11069095
Glyvenol
CID 5557
(2S,3R,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol
CID 6604335
ethyl 3,5,6-tris-O-(phenylmethyl)-beta-D-glucofuranoside
CID 5284629
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol
CID 9797582

Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol?
The IUPAC name of (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol (CID 46881762) is (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol.
What is the SMILES notation for (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol?
The canonical SMILES for (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol is CCc1ccc(Cc2cc([C@@H]3O[C@]4(CCCO4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.
What is the InChIKey of (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol?
The InChIKey is DDOXILQISMHBNE-URYYLNOGSA-N. The full InChI is InChI=1S/C24H30O5/c1-3-16-6-8-17(9-7-16)13-19-14-18(10-5-15(19)2)22-20(25)21(26)23(27)24(29-22)11-4-12-28-24/h5-10,14,20-23,25-27H,3-4,11-13H2,1-2H3/t20-,21-,22+,23+,24-/m1/s1.
What are the key properties of (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol?
(5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol has a molecular weight of 398.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol is sourced from PubChem (CID 46881762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).