[(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate

C25H24O9 — CID 24739267

IUPAC[(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate
SMILESCOc1cc([C@H]2c3cc(OC(C)=O)c(OC)cc3C=C(C=O)[C@@H]2OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C25H24O9/c1-13(27)32-20-7-6-16(9-21(20)30-4)24-19-11-23(33-14(2)28)22(31-5)10-17(19)8-18(12-26)25(24)34-15(3)29/h6-12,24-25H,1-5H3/t24-,25-/m0/s1
InChIKeyZACBJWLMLGPLIU-DQEYMECFSA-N
MW468.46 g/mol
LogP3.21
Rot. Bonds7

About [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate

[(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate (PubChem CID 24739267) has the molecular formula C25H24O9 and a molecular weight of 468.46 g/mol. Its IUPAC name is [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate
PubChem CID24739267
Molecular FormulaC25H24O9
Molecular Weight468.46 g/mol
Exact Mass468.14
IUPAC Name[(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate
SMILESCOc1cc([C@H]2c3cc(OC(C)=O)c(OC)cc3C=C(C=O)[C@@H]2OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C25H24O9/c1-13(27)32-20-7-6-16(9-21(20)30-4)24-19-11-23(33-14(2)28)22(31-5)10-17(19)8-18(12-26)25(24)34-15(3)29/h6-12,24-25H,1-5H3/t24-,25-/m0/s1
InChIKeyZACBJWLMLGPLIU-DQEYMECFSA-N
XLogP3.21
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(3,4-dimethoxyphenyl)furan-2(5H)-one
CID 11760063
8-Methoxy-3-(4-methoxyphenyl)chromen-2-one
CID 2910343
Vitedoin A
CID 21574226
6,7-Dimethoxy-1-(4-methoxyphenyl)isochroman-3-one
CID 2859378
6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydro-3H-isochromen-3-one
CID 2948734
4-{4-[4-(acetyloxy)-3-methoxyphenyl]-3,6-dioxotetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2-methoxyphenyl acetate
CID 5064558
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10550456
methyl (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10788645
prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 45484236
ethyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 45484269
2,4-bis(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 309281
Tnf-|A-IN-12
CID 9799505

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate?
The IUPAC name of [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate (CID 24739267) is [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate?
The canonical SMILES for [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate is COc1cc([C@H]2c3cc(OC(C)=O)c(OC)cc3C=C(C=O)[C@@H]2OC(C)=O)ccc1OC(C)=O.
What is the InChIKey of [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate?
The InChIKey is ZACBJWLMLGPLIU-DQEYMECFSA-N. The full InChI is InChI=1S/C25H24O9/c1-13(27)32-20-7-6-16(9-21(20)30-4)24-19-11-23(33-14(2)28)22(31-5)10-17(19)8-18(12-26)25(24)34-15(3)29/h6-12,24-25H,1-5H3/t24-,25-/m0/s1.
What are the key properties of [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate?
[(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate has a molecular weight of 468.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate is sourced from PubChem (CID 24739267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).