[3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate

C27H33ClO7 — CID 90862491

IUPAC[3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate
SMILESCC(=O)Oc1c(Cl)c(C)c(C=O)c(OC(C)=O)c1CC=C(C)CCC=C(C)[C@@H]1CC(=O)C(C)(C)O1
InChIInChI=1S/C27H33ClO7/c1-15(9-8-10-16(2)22-13-23(32)27(6,7)35-22)11-12-20-25(33-18(4)30)21(14-29)17(3)24(28)26(20)34-19(5)31/h10-11,14,22H,8-9,12-13H2,1-7H3/t22-/m0/s1
InChIKeyPDEBDPZZOCEREM-QFIPXVFZSA-N
MW505.01 g/mol
LogP5.66
Rot. Bonds9

About [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate

[3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate (PubChem CID 90862491) has the molecular formula C27H33ClO7 and a molecular weight of 505.01 g/mol. Its IUPAC name is [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate
PubChem CID90862491
Molecular FormulaC27H33ClO7
Molecular Weight505.01 g/mol
Exact Mass504.19
IUPAC Name[3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate
SMILESCC(=O)Oc1c(Cl)c(C)c(C=O)c(OC(C)=O)c1CC=C(C)CCC=C(C)[C@@H]1CC(=O)C(C)(C)O1
InChIInChI=1S/C27H33ClO7/c1-15(9-8-10-16(2)22-13-23(32)27(6,7)35-22)11-12-20-25(33-18(4)30)21(14-29)17(3)24(28)26(20)34-19(5)31/h10-11,14,22H,8-9,12-13H2,1-7H3/t22-/m0/s1
InChIKeyPDEBDPZZOCEREM-QFIPXVFZSA-N
XLogP5.66
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate?
The IUPAC name of [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate (CID 90862491) is [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate is CC(=O)Oc1c(Cl)c(C)c(C=O)c(OC(C)=O)c1CC=C(C)CCC=C(C)[C@@H]1CC(=O)C(C)(C)O1.
What is the InChIKey of [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate?
The InChIKey is PDEBDPZZOCEREM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33ClO7/c1-15(9-8-10-16(2)22-13-23(32)27(6,7)35-22)11-12-20-25(33-18(4)30)21(14-29)17(3)24(28)26(20)34-19(5)31/h10-11,14,22H,8-9,12-13H2,1-7H3/t22-/m0/s1.
What are the key properties of [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate?
[3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate has a molecular weight of 505.01 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate is sourced from PubChem (CID 90862491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).