2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid

C27H33ClO7 — CID 10874817

IUPAC2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid
SMILESCC(=O)Oc1c(Cl)c(C)c(C(=O)O)c(OC(C)=O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C27H33ClO7/c1-14(12-13-27(7)15(2)9-11-21(31)17(27)4)8-10-20-24(34-18(5)29)22(26(32)33)16(3)23(28)25(20)35-19(6)30/h8,12-13,15,17H,9-11H2,1-7H3,(H,32,33)/b13-12+,14-8+/t15-,17+,27+/m1/s1
InChIKeyNMOIBFYDGMJCDH-PIPQKTRISA-N
MW505.01 g/mol
LogP5.88
Rot. Bonds7

About 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid

2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid (PubChem CID 10874817) has the molecular formula C27H33ClO7 and a molecular weight of 505.01 g/mol. Its IUPAC name is 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid.

Molecular Properties

Compound Name2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid
PubChem CID10874817
Molecular FormulaC27H33ClO7
Molecular Weight505.01 g/mol
Exact Mass504.19
IUPAC Name2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid
SMILESCC(=O)Oc1c(Cl)c(C)c(C(=O)O)c(OC(C)=O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C27H33ClO7/c1-14(12-13-27(7)15(2)9-11-21(31)17(27)4)8-10-20-24(34-18(5)29)22(26(32)33)16(3)23(28)25(20)35-19(6)30/h8,12-13,15,17H,9-11H2,1-7H3,(H,32,33)/b13-12+,14-8+/t15-,17+,27+/m1/s1
InChIKeyNMOIBFYDGMJCDH-PIPQKTRISA-N
XLogP5.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid?
The IUPAC name of 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid (CID 10874817) is 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid.
What is the SMILES notation for 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid?
The canonical SMILES for 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid is CC(=O)Oc1c(Cl)c(C)c(C(=O)O)c(OC(C)=O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid?
The InChIKey is NMOIBFYDGMJCDH-PIPQKTRISA-N. The full InChI is InChI=1S/C27H33ClO7/c1-14(12-13-27(7)15(2)9-11-21(31)17(27)4)8-10-20-24(34-18(5)29)22(26(32)33)16(3)23(28)25(20)35-19(6)30/h8,12-13,15,17H,9-11H2,1-7H3,(H,32,33)/b13-12+,14-8+/t15-,17+,27+/m1/s1.
What are the key properties of 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid?
2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid has a molecular weight of 505.01 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid is sourced from PubChem (CID 10874817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).