[(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate

C21H26O7 — CID 70821018

IUPAC[(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOC1=CCC([C@H]2Oc3cc(OC)cc(OC)c3C[C@@H]2OC(C)=O)C=C1OC
InChIInChI=1S/C21H26O7/c1-12(22)27-20-11-15-17(25-4)9-14(23-2)10-18(15)28-21(20)13-6-7-16(24-3)19(8-13)26-5/h7-10,13,20-21H,6,11H2,1-5H3/t13?,20-,21+/m0/s1
InChIKeyXSWOZKSFQKRQGE-DNHHLFKRSA-N
MW390.43 g/mol
LogP3.02
Rot. Bonds6

About [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate

[(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 70821018) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID70821018
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOC1=CCC([C@H]2Oc3cc(OC)cc(OC)c3C[C@@H]2OC(C)=O)C=C1OC
InChIInChI=1S/C21H26O7/c1-12(22)27-20-11-15-17(25-4)9-14(23-2)10-18(15)28-21(20)13-6-7-16(24-3)19(8-13)26-5/h7-10,13,20-21H,6,11H2,1-5H3/t13?,20-,21+/m0/s1
InChIKeyXSWOZKSFQKRQGE-DNHHLFKRSA-N
XLogP3.02
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate (CID 70821018) is [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate is COC1=CCC([C@H]2Oc3cc(OC)cc(OC)c3C[C@@H]2OC(C)=O)C=C1OC.
What is the InChIKey of [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is XSWOZKSFQKRQGE-DNHHLFKRSA-N. The full InChI is InChI=1S/C21H26O7/c1-12(22)27-20-11-15-17(25-4)9-14(23-2)10-18(15)28-21(20)13-6-7-16(24-3)19(8-13)26-5/h7-10,13,20-21H,6,11H2,1-5H3/t13?,20-,21+/m0/s1.
What are the key properties of [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 390.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 70821018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).