(3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate

C21H22O8 — CID 162955763

IUPAC(3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate
SMILESCOc1ccc2c(c1OC)OCC1c3cc(OC(C)=O)c(OC)c(OC)c3OC21
InChIInChI=1S/C21H22O8/c1-10(22)28-15-8-12-13-9-27-17-11(6-7-14(23-2)19(17)24-3)16(13)29-18(12)21(26-5)20(15)25-4/h6-8,13,16H,9H2,1-5H3
InChIKeyOCORPZWADWHSGR-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.26
Rot. Bonds5

About (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate

(3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate (PubChem CID 162955763) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate.

Molecular Properties

Compound Name(3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate
PubChem CID162955763
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name(3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate
SMILESCOc1ccc2c(c1OC)OCC1c3cc(OC(C)=O)c(OC)c(OC)c3OC21
InChIInChI=1S/C21H22O8/c1-10(22)28-15-8-12-13-9-27-17-11(6-7-14(23-2)19(17)24-3)16(13)29-18(12)21(26-5)20(15)25-4/h6-8,13,16H,9H2,1-5H3
InChIKeyOCORPZWADWHSGR-UHFFFAOYSA-N
XLogP3.26
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6aR,11aR)-3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol
CID 162852583
(6aR,11aR)-2,3,4,9,10-pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol
CID 95224887
(1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 22296258
(6aS,11aR)-2,3,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,8-diol
CID 95224884
[(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate
CID 67266738
(2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid
CID 163063528
15,16,17-trimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
CID 85266829
[(2R,3R,4S)-4-[[(2R,3R,4R)-3-acetyloxy-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-4-yl]oxy]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 163011084
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124915475
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(6aR,11aR)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020715
(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020714

Frequently Asked Questions

What is the IUPAC name of (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate?
The IUPAC name of (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate (CID 162955763) is (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate.
What is the SMILES notation for (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate?
The canonical SMILES for (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate is COc1ccc2c(c1OC)OCC1c3cc(OC(C)=O)c(OC)c(OC)c3OC21.
What is the InChIKey of (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate?
The InChIKey is OCORPZWADWHSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-10(22)28-15-8-12-13-9-27-17-11(6-7-14(23-2)19(17)24-3)16(13)29-18(12)21(26-5)20(15)25-4/h6-8,13,16H,9H2,1-5H3.
What are the key properties of (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate?
(3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate has a molecular weight of 402.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate is sourced from PubChem (CID 162955763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).