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

C50H64O7 — CID 168968687

IUPAC[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate
SMILESCC(=O)Oc1c(C(C)(C)/C=C(\C)CC(C)C)c(C)c(OC(=O)CCC(O)c2c(C)c(C(C)(C)/C=C(\C)CC(C)C)c(OC(C)=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C50H64O7/c1-29(2)25-31(5)27-49(11,12)44-33(7)43(37-19-15-16-20-38(37)47(44)55-35(9)51)41(53)23-24-42(54)57-46-34(8)45(50(13,14)28-32(6)26-30(3)4)48(56-36(10)52)40-22-18-17-21-39(40)46/h15-22,27-30,41,53H,23-26H2,1-14H3/b31-27+,32-28+
InChIKeyZBPRJWSFGDWAGP-WWQQVGJXSA-N
MW777.06 g/mol
LogP12.42
Rot. Bonds15

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

[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate (PubChem CID 168968687) has the molecular formula C50H64O7 and a molecular weight of 777.06 g/mol. Its IUPAC name is [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate.

Molecular Properties

Compound Name[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate
PubChem CID168968687
Molecular FormulaC50H64O7
Molecular Weight777.06 g/mol
Exact Mass776.47
IUPAC Name[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate
SMILESCC(=O)Oc1c(C(C)(C)/C=C(\C)CC(C)C)c(C)c(OC(=O)CCC(O)c2c(C)c(C(C)(C)/C=C(\C)CC(C)C)c(OC(C)=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C50H64O7/c1-29(2)25-31(5)27-49(11,12)44-33(7)43(37-19-15-16-20-38(37)47(44)55-35(9)51)41(53)23-24-42(54)57-46-34(8)45(50(13,14)28-32(6)26-30(3)4)48(56-36(10)52)40-22-18-17-21-39(40)46/h15-22,27-30,41,53H,23-26H2,1-14H3/b31-27+,32-28+
InChIKeyZBPRJWSFGDWAGP-WWQQVGJXSA-N
XLogP12.42
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.06
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate with MolForge

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Related Compounds

[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate
CID 164565131
[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]-4a,5-dihydronaphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]oxy-4-hydroxybutanoate
CID 164565115
[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
[4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate
CID 170607523
[2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate
CID 164565105
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
CID 135190881
[4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate
CID 163881060
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493
[2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate
CID 171379932
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate?
The IUPAC name of [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate (CID 168968687) is [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate.
What is the SMILES notation for [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate?
The canonical SMILES for [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate is CC(=O)Oc1c(C(C)(C)/C=C(\C)CC(C)C)c(C)c(OC(=O)CCC(O)c2c(C)c(C(C)(C)/C=C(\C)CC(C)C)c(OC(C)=O)c3ccccc23)c2ccccc12.
What is the InChIKey of [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate?
The InChIKey is ZBPRJWSFGDWAGP-WWQQVGJXSA-N. The full InChI is InChI=1S/C50H64O7/c1-29(2)25-31(5)27-49(11,12)44-33(7)43(37-19-15-16-20-38(37)47(44)55-35(9)51)41(53)23-24-42(54)57-46-34(8)45(50(13,14)28-32(6)26-30(3)4)48(56-36(10)52)40-22-18-17-21-39(40)46/h15-22,27-30,41,53H,23-26H2,1-14H3/b31-27+,32-28+.
What are the key properties of [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate?
[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate has a molecular weight of 777.06 g/mol, XLogP of 12.42, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate is sourced from PubChem (CID 168968687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).