[(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate

C27H30O8 — CID 155526351

IUPAC[(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate
SMILESC/C=C(\C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C3=C(C)CCCC3=O)OC=C2C1=O
InChIInChI=1S/C27H30O8/c1-7-14(2)24(34-17(5)28)16(4)26(32)35-27(6)22(30)12-18-11-21(33-13-19(18)25(27)31)23-15(3)9-8-10-20(23)29/h7,11-13,16,24H,8-10H2,1-6H3/b14-7+/t16-,24-,27-/m0/s1
InChIKeyXYLYGSLMKLFYOS-DOZLGCNXSA-N
MW482.53 g/mol
LogP3.77
Rot. Bonds6

About [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate

[(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate (PubChem CID 155526351) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate.

Molecular Properties

Compound Name[(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate
PubChem CID155526351
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Name[(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate
SMILESC/C=C(\C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C3=C(C)CCCC3=O)OC=C2C1=O
InChIInChI=1S/C27H30O8/c1-7-14(2)24(34-17(5)28)16(4)26(32)35-27(6)22(30)12-18-11-21(33-13-19(18)25(27)31)23-15(3)9-8-10-20(23)29/h7,11-13,16,24H,8-10H2,1-6H3/b14-7+/t16-,24-,27-/m0/s1
InChIKeyXYLYGSLMKLFYOS-DOZLGCNXSA-N
XLogP3.77
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate?
The IUPAC name of [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate (CID 155526351) is [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate.
What is the SMILES notation for [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate?
The canonical SMILES for [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate is C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C3=C(C)CCCC3=O)OC=C2C1=O.
What is the InChIKey of [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate?
The InChIKey is XYLYGSLMKLFYOS-DOZLGCNXSA-N. The full InChI is InChI=1S/C27H30O8/c1-7-14(2)24(34-17(5)28)16(4)26(32)35-27(6)22(30)12-18-11-21(33-13-19(18)25(27)31)23-15(3)9-8-10-20(23)29/h7,11-13,16,24H,8-10H2,1-6H3/b14-7+/t16-,24-,27-/m0/s1.
What are the key properties of [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate?
[(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate has a molecular weight of 482.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-methyl-3-(2-methyl-6-oxocyclohexen-1-yl)-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate is sourced from PubChem (CID 155526351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).