[(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate

C21H20O6 — CID 15954591

IUPAC[(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate
SMILESCC(=O)O[C@H]1c2cc3c(cc2OC(C)(C)[C@H]1OC(C)=O)oc1ccccc13
InChIInChI=1S/C21H20O6/c1-11(22)24-19-15-9-14-13-7-5-6-8-16(13)26-17(14)10-18(15)27-21(3,4)20(19)25-12(2)23/h5-10,19-20H,1-4H3/t19-,20-/m0/s1
InChIKeyVDXYVGDEAHZGIG-PMACEKPBSA-N
MW368.39 g/mol
LogP4.29
Rot. Bonds2

About [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate

[(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate (PubChem CID 15954591) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate
PubChem CID15954591
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name[(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate
SMILESCC(=O)O[C@H]1c2cc3c(cc2OC(C)(C)[C@H]1OC(C)=O)oc1ccccc13
InChIInChI=1S/C21H20O6/c1-11(22)24-19-15-9-14-13-7-5-6-8-16(13)26-17(14)10-18(15)27-21(3,4)20(19)25-12(2)23/h5-10,19-20H,1-4H3/t19-,20-/m0/s1
InChIKeyVDXYVGDEAHZGIG-PMACEKPBSA-N
XLogP4.29
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate with MolForge

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Related Compounds

[(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate
CID 11256929
(4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 78385435
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
CID 20684516
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916
[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804242
[(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate
CID 162971142
(1S)-2,2-dichloro-N-(2-methoxydibenzofuran-3-yl)-1-methylcyclopropane-1-carboxamide
CID 2225841
(3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate
CID 154161805
2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441915
(10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate
CID 10453592
methyl dibenzofuran-2-carboxylate
CID 3702628

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate?
The IUPAC name of [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate (CID 15954591) is [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate?
The canonical SMILES for [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate is CC(=O)O[C@H]1c2cc3c(cc2OC(C)(C)[C@H]1OC(C)=O)oc1ccccc13.
What is the InChIKey of [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate?
The InChIKey is VDXYVGDEAHZGIG-PMACEKPBSA-N. The full InChI is InChI=1S/C21H20O6/c1-11(22)24-19-15-9-14-13-7-5-6-8-16(13)26-17(14)10-18(15)27-21(3,4)20(19)25-12(2)23/h5-10,19-20H,1-4H3/t19-,20-/m0/s1.
What are the key properties of [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate?
[(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate has a molecular weight of 368.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-acetyloxy-2,2-dimethyl-3,4-dihydro-[1]benzofuro[3,2-g]chromen-4-yl] acetate is sourced from PubChem (CID 15954591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).