6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C38H50O9 — CID 163060060

IUPAC6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(C)C(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIInChI=1S/C38H50O9/c1-15(2)18(22-29(42)35(7,8)33(45)36(9,10)30(22)43)20-26(40)21-19(16(3)4)23-31(44)37(11,12)34(46)38(13,14)32(23)47-28(21)24(27(20)41)25(39)17(5)6/h15-19,22,40-41H,1-14H3/t18-,19-/m1/s1
InChIKeyNMSNLAOCVMELEC-RTBURBONSA-N
MW650.81 g/mol
LogP6.66
Rot. Bonds6

About 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 163060060) has the molecular formula C38H50O9 and a molecular weight of 650.81 g/mol. Its IUPAC name is 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID163060060
Molecular FormulaC38H50O9
Molecular Weight650.81 g/mol
Exact Mass650.35
IUPAC Name6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(C)C(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIInChI=1S/C38H50O9/c1-15(2)18(22-29(42)35(7,8)33(45)36(9,10)30(22)43)20-26(40)21-19(16(3)4)23-31(44)37(11,12)34(46)38(13,14)32(23)47-28(21)24(27(20)41)25(39)17(5)6/h15-19,22,40-41H,1-14H3/t18-,19-/m1/s1
InChIKeyNMSNLAOCVMELEC-RTBURBONSA-N
XLogP6.66
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 163060060) is 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CC(C)C(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C.
What is the InChIKey of 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is NMSNLAOCVMELEC-RTBURBONSA-N. The full InChI is InChI=1S/C38H50O9/c1-15(2)18(22-29(42)35(7,8)33(45)36(9,10)30(22)43)20-26(40)21-19(16(3)4)23-31(44)37(11,12)34(46)38(13,14)32(23)47-28(21)24(27(20)41)25(39)17(5)6/h15-19,22,40-41H,1-14H3/t18-,19-/m1/s1.
What are the key properties of 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 650.81 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(9R)-1,3-dihydroxy-5,5,7,7-tetramethyl-4-(2-methylpropanoyl)-6,8-dioxo-9-propan-2-yl-9H-xanthen-2-yl]-2-methylpropyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 163060060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).