[3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate

C30H40O6 — CID 139828359

IUPAC[3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C2CCc3ccc(OC)cc3O2)c(OC(C)=O)c1
InChIInChI=1S/C30H40O6/c1-4-5-6-7-8-9-10-11-12-13-30(32)35-25-17-18-26(29(21-25)34-22(2)31)27-19-15-23-14-16-24(33-3)20-28(23)36-27/h14,16-18,20-21,27H,4-13,15,19H2,1-3H3
InChIKeyNKSZAZZZRXFEBI-UHFFFAOYSA-N
MW496.64 g/mol
LogP7.51
Rot. Bonds14

About [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate

[3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate (PubChem CID 139828359) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate.

Molecular Properties

Compound Name[3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate
PubChem CID139828359
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name[3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C2CCc3ccc(OC)cc3O2)c(OC(C)=O)c1
InChIInChI=1S/C30H40O6/c1-4-5-6-7-8-9-10-11-12-13-30(32)35-25-17-18-26(29(21-25)34-22(2)31)27-19-15-23-14-16-24(33-3)20-28(23)36-27/h14,16-18,20-21,27H,4-13,15,19H2,1-3H3
InChIKeyNKSZAZZZRXFEBI-UHFFFAOYSA-N
XLogP7.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate
CID 139828255
[5-ethoxy-2-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] acetate
CID 139828190
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
2-(2-ethoxy-4-methoxyphenyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 139828383
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate
CID 20500192
[8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate
CID 164735723
(3,4-dimethylphenyl) octanoate
CID 91711444
N-ethyl-7-methoxy-3,4-dihydro-2H-chromen-2-amine
CID 70260790
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate
CID 54586939
(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate?
The IUPAC name of [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate (CID 139828359) is [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate.
What is the SMILES notation for [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate?
The canonical SMILES for [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(C2CCc3ccc(OC)cc3O2)c(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate?
The InChIKey is NKSZAZZZRXFEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O6/c1-4-5-6-7-8-9-10-11-12-13-30(32)35-25-17-18-26(29(21-25)34-22(2)31)27-19-15-23-14-16-24(33-3)20-28(23)36-27/h14,16-18,20-21,27H,4-13,15,19H2,1-3H3.
What are the key properties of [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate?
[3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate has a molecular weight of 496.64 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenyl] dodecanoate is sourced from PubChem (CID 139828359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).