[4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate

C47H58O7 — CID 167151290

IUPAC[4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C)c(C(C)(C)C/C=C(\C)C(C)C)c(OC(=O)Oc2c(C)c(C(C)(C)C/C=C(\C)C(C)C)c(OC(C)=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C47H58O7/c1-27(2)29(5)23-25-46(11,12)39-32(8)42(36-20-16-17-21-37(36)43(39)52-34(10)49)53-45(50)54-44-38-22-18-15-19-35(38)41(51-33(9)48)31(7)40(44)47(13,14)26-24-30(6)28(3)4/h15-24,27-28H,25-26H2,1-14H3/b29-23+,30-24+
InChIKeyBGLISJYJUMDONV-HCTXVGCHSA-N
MW734.97 g/mol
LogP12.58
Rot. Bonds12

About [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate

[4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate (PubChem CID 167151290) has the molecular formula C47H58O7 and a molecular weight of 734.97 g/mol. Its IUPAC name is [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate
PubChem CID167151290
Molecular FormulaC47H58O7
Molecular Weight734.97 g/mol
Exact Mass734.42
IUPAC Name[4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C)c(C(C)(C)C/C=C(\C)C(C)C)c(OC(=O)Oc2c(C)c(C(C)(C)C/C=C(\C)C(C)C)c(OC(C)=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C47H58O7/c1-27(2)29(5)23-25-46(11,12)39-32(8)42(36-20-16-17-21-37(36)43(39)52-34(10)49)53-45(50)54-44-38-22-18-15-19-35(38)41(51-33(9)48)31(7)40(44)47(13,14)26-24-30(6)28(3)4/h15-24,27-28H,25-26H2,1-14H3/b29-23+,30-24+
InChIKeyBGLISJYJUMDONV-HCTXVGCHSA-N
XLogP12.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate?
The IUPAC name of [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate (CID 167151290) is [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate is CC(=O)Oc1c(C)c(C(C)(C)C/C=C(\C)C(C)C)c(OC(=O)Oc2c(C)c(C(C)(C)C/C=C(\C)C(C)C)c(OC(C)=O)c3ccccc23)c2ccccc12.
What is the InChIKey of [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate?
The InChIKey is BGLISJYJUMDONV-HCTXVGCHSA-N. The full InChI is InChI=1S/C47H58O7/c1-27(2)29(5)23-25-46(11,12)39-32(8)42(36-20-16-17-21-37(36)43(39)52-34(10)49)53-45(50)54-44-38-22-18-15-19-35(38)41(51-33(9)48)31(7)40(44)47(13,14)26-24-30(6)28(3)4/h15-24,27-28H,25-26H2,1-14H3/b29-23+,30-24+.
What are the key properties of [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate?
[4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate has a molecular weight of 734.97 g/mol, XLogP of 12.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate is sourced from PubChem (CID 167151290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).