[(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate

C29H35ClO7 — CID 139589680

IUPAC[(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate
SMILESCCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C2=COC(C3=C(C)CC(O)CC3=O)=CC2=C(Cl)C1=O
InChIInChI=1S/C29H35ClO7/c1-6-7-8-9-10-16(2)11-18(4)28(35)37-29(5)26(33)21-15-36-23(14-20(21)25(30)27(29)34)24-17(3)12-19(31)13-22(24)32/h11,14-16,19,31H,6-10,12-13H2,1-5H3/b18-11+/t16?,19?,29-/m0/s1
InChIKeyNVHCPOZPGZLIDP-ZZMKLGTMSA-N
MW531.05 g/mol
LogP5.32
Rot. Bonds9

About [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate

[(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate (PubChem CID 139589680) has the molecular formula C29H35ClO7 and a molecular weight of 531.05 g/mol. Its IUPAC name is [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate.

Molecular Properties

Compound Name[(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate
PubChem CID139589680
Molecular FormulaC29H35ClO7
Molecular Weight531.05 g/mol
Exact Mass530.21
IUPAC Name[(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate
SMILESCCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C2=COC(C3=C(C)CC(O)CC3=O)=CC2=C(Cl)C1=O
InChIInChI=1S/C29H35ClO7/c1-6-7-8-9-10-16(2)11-18(4)28(35)37-29(5)26(33)21-15-36-23(14-20(21)25(30)27(29)34)24-17(3)12-19(31)13-22(24)32/h11,14-16,19,31H,6-10,12-13H2,1-5H3/b18-11+/t16?,19?,29-/m0/s1
InChIKeyNVHCPOZPGZLIDP-ZZMKLGTMSA-N
XLogP5.32
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate?
The IUPAC name of [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate (CID 139589680) is [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate.
What is the SMILES notation for [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate?
The canonical SMILES for [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate is CCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C2=COC(C3=C(C)CC(O)CC3=O)=CC2=C(Cl)C1=O.
What is the InChIKey of [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate?
The InChIKey is NVHCPOZPGZLIDP-ZZMKLGTMSA-N. The full InChI is InChI=1S/C29H35ClO7/c1-6-7-8-9-10-16(2)11-18(4)28(35)37-29(5)26(33)21-15-36-23(14-20(21)25(30)27(29)34)24-17(3)12-19(31)13-22(24)32/h11,14-16,19,31H,6-10,12-13H2,1-5H3/b18-11+/t16?,19?,29-/m0/s1.
What are the key properties of [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate?
[(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate has a molecular weight of 531.05 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate is sourced from PubChem (CID 139589680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).