[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate

C22H26O7 — CID 141292091

IUPAC[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate
SMILESCOc1ccc(OC)c2c(OC(C)=O)c(C(O)CC=C(C)C)cc(OC(C)=O)c12
InChIInChI=1S/C22H26O7/c1-12(2)7-8-16(25)15-11-19(28-13(3)23)20-17(26-5)9-10-18(27-6)21(20)22(15)29-14(4)24/h7,9-11,16,25H,8H2,1-6H3
InChIKeyJUMMMGBSXGTALE-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.10
Rot. Bonds7

About [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate

[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate (PubChem CID 141292091) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate
PubChem CID141292091
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate
SMILESCOc1ccc(OC)c2c(OC(C)=O)c(C(O)CC=C(C)C)cc(OC(C)=O)c12
InChIInChI=1S/C22H26O7/c1-12(2)7-8-16(25)15-11-19(28-13(3)23)20-17(26-5)9-10-18(27-6)21(20)22(15)29-14(4)24/h7,9-11,16,25H,8H2,1-6H3
InChIKeyJUMMMGBSXGTALE-UHFFFAOYSA-N
XLogP4.10
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.10
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-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-en-1-ol
CID 118539077
4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol
CID 42604877
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
[4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate
CID 134876929
1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one
CID 11220805
ethyl 4-acetyloxy-5,8-dimethoxy-1-methylnaphthalene-2-carboxylate
CID 11724307
[(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate
CID 50914517
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
(2-acetyl-5-acetyloxy-4,6,8-trimethoxynaphthalen-1-yl) acetate
CID 11509078
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate?
The IUPAC name of [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate (CID 141292091) is [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate is COc1ccc(OC)c2c(OC(C)=O)c(C(O)CC=C(C)C)cc(OC(C)=O)c12.
What is the InChIKey of [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate?
The InChIKey is JUMMMGBSXGTALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-12(2)7-8-16(25)15-11-19(28-13(3)23)20-17(26-5)9-10-18(27-6)21(20)22(15)29-14(4)24/h7,9-11,16,25H,8H2,1-6H3.
What are the key properties of [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate?
[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate has a molecular weight of 402.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate is sourced from PubChem (CID 141292091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).