[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

C50H66O8 — CID 164565115

IUPAC[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
SMILESCC(=O)OC1=C(C(C)(C)/C=C(\C)CC(C)C)C(C)=C(OC(=O)CCC(O)Oc2c(C)c(C(C)(C)/C=C(\C)CC(C)C)c(OC(C)=O)c3ccccc23)C2=CC=CCC21
InChIInChI=1S/C50H66O8/c1-29(2)25-31(5)27-49(11,12)43-33(7)45(37-19-15-17-21-39(37)47(43)55-35(9)51)57-41(53)23-24-42(54)58-46-34(8)44(50(13,14)28-32(6)26-30(3)4)48(56-36(10)52)40-22-18-16-20-38(40)46/h15-21,27-30,40-41,53H,22-26H2,1-14H3/b31-27+,32-28+
InChIKeyIOZSIOPUVDXTAN-WWQQVGJXSA-N
MW795.07 g/mol
LogP11.99
Rot. Bonds16

About [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

[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 (PubChem CID 164565115) has the molecular formula C50H66O8 and a molecular weight of 795.07 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164565115
Molecular FormulaC50H66O8
Molecular Weight795.07 g/mol
Exact Mass794.48
IUPAC Name[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
SMILESCC(=O)OC1=C(C(C)(C)/C=C(\C)CC(C)C)C(C)=C(OC(=O)CCC(O)Oc2c(C)c(C(C)(C)/C=C(\C)CC(C)C)c(OC(C)=O)c3ccccc23)C2=CC=CCC21
InChIInChI=1S/C50H66O8/c1-29(2)25-31(5)27-49(11,12)43-33(7)45(37-19-15-17-21-39(37)47(43)55-35(9)51)57-41(53)23-24-42(54)58-46-34(8)44(50(13,14)28-32(6)26-30(3)4)48(56-36(10)52)40-22-18-16-20-38(40)46/h15-21,27-30,40-41,53H,22-26H2,1-14H3/b31-27+,32-28+
InChIKeyIOZSIOPUVDXTAN-WWQQVGJXSA-N
XLogP11.99
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.07
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1=C(C(C)(C)/C=C(\C)CC(C)C)C(C)=C(OC(=O)CCC(O)Oc2c(C)c(C(C)(C)/C=C(\C)CC(C)C)c(OC(C)=O)c3ccccc23)C2=CC=CCC21.
What is the InChIKey of [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?
The InChIKey is IOZSIOPUVDXTAN-WWQQVGJXSA-N. The full InChI is InChI=1S/C50H66O8/c1-29(2)25-31(5)27-49(11,12)43-33(7)45(37-19-15-17-21-39(37)47(43)55-35(9)51)57-41(53)23-24-42(54)58-46-34(8)44(50(13,14)28-32(6)26-30(3)4)48(56-36(10)52)40-22-18-16-20-38(40)46/h15-21,27-30,40-41,53H,22-26H2,1-14H3/b31-27+,32-28+.
What are the key properties of [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]-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?
[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 has a molecular weight of 795.07 g/mol, XLogP of 11.99, 16 rotatable bonds, 1 hydrogen bond donors, and 8 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]-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 is sourced from PubChem (CID 164565115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).