(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione

C26H34O6 — CID 54403518

IUPAC(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione
SMILESCc1cccc(C(C)C(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)C(C)c2cccc(C)c2C)c1C
InChIInChI=1S/C26H34O6/c1-13-9-7-11-19(15(13)3)17(5)21(27)23(29)25(31)26(32)24(30)22(28)18(6)20-12-8-10-14(2)16(20)4/h7-12,17-18,21-24,27-30H,1-6H3/t17?,18?,21?,22?,23-,24+
InChIKeyVPBZVOHJEIXVHO-UPZSSHBASA-N
MW442.55 g/mol
LogP2.41
Rot. Bonds9

About (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione

(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione (PubChem CID 54403518) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione.

Molecular Properties

Compound Name(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione
PubChem CID54403518
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione
SMILESCc1cccc(C(C)C(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)C(C)c2cccc(C)c2C)c1C
InChIInChI=1S/C26H34O6/c1-13-9-7-11-19(15(13)3)17(5)21(27)23(29)25(31)26(32)24(30)22(28)18(6)20-12-8-10-14(2)16(20)4/h7-12,17-18,21-24,27-30H,1-6H3/t17?,18?,21?,22?,23-,24+
InChIKeyVPBZVOHJEIXVHO-UPZSSHBASA-N
XLogP2.41
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
CID 177150078
1-(2,3-dimethylphenyl)-2-methylpropan-1-ol
CID 22486887
(1S,2R)-1-amino-1-(2,3-dimethylphenyl)-3-methylbutan-2-ol
CID 131347710
1-(2,3-dimethylphenyl)-2-methoxypropan-1-ol
CID 79616060
2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62396265
(2,3-dimethylphenyl)-(4-propan-2-ylcyclohexyl)methanol
CID 65424313
1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one
CID 162516243
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397670
2-(diethylamino)-1-(2,3-dimethylphenyl)-2-methylpropan-1-ol
CID 79053151
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171898729
(2R)-2-azaniumyl-2-(2,3-dimethylphenyl)acetate
CID 7046910

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione?
The IUPAC name of (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione (CID 54403518) is (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione.
What is the SMILES notation for (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione?
The canonical SMILES for (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione is Cc1cccc(C(C)C(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)C(C)c2cccc(C)c2C)c1C.
What is the InChIKey of (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione?
The InChIKey is VPBZVOHJEIXVHO-UPZSSHBASA-N. The full InChI is InChI=1S/C26H34O6/c1-13-9-7-11-19(15(13)3)17(5)21(27)23(29)25(31)26(32)24(30)22(28)18(6)20-12-8-10-14(2)16(20)4/h7-12,17-18,21-24,27-30H,1-6H3/t17?,18?,21?,22?,23-,24+.
What are the key properties of (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione?
(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione has a molecular weight of 442.55 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione is sourced from PubChem (CID 54403518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).