[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate

C16H14O5 — CID 10085367

IUPAC[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1Oc2ccc3ccccc3c2[C@@H]1OC(C)=O
InChIInChI=1S/C16H14O5/c1-9(17)19-15-14-12-6-4-3-5-11(12)7-8-13(14)21-16(15)20-10(2)18/h3-8,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyLNQLYCXBSKSXRH-JKSUJKDBSA-N
MW286.28 g/mol
LogP2.73
Rot. Bonds2

About [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate

[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate (PubChem CID 10085367) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate
PubChem CID10085367
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1Oc2ccc3ccccc3c2[C@@H]1OC(C)=O
InChIInChI=1S/C16H14O5/c1-9(17)19-15-14-12-6-4-3-5-11(12)7-8-13(14)21-16(15)20-10(2)18/h3-8,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyLNQLYCXBSKSXRH-JKSUJKDBSA-N
XLogP2.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate
CID 11827929
(2-acetamido-1,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl) acetate
CID 621399
[(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate
CID 10550398
ethyl acetate;phenanthrene
CID 160726264
3-ethoxy-1-phenyl-2,3-dihydro-1H-benzo[f]chromene
CID 3717788
methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate
CID 100993605
(17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate
CID 6452290
[(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate
CID 59993841
(1S,3R)-2-hydroxy-3-methyl-1-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 98199618
acetic acid;chrysene
CID 175201446
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl] acetate
CID 129391816
(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 71485264

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate?
The IUPAC name of [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate (CID 10085367) is [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate is CC(=O)O[C@@H]1Oc2ccc3ccccc3c2[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate?
The InChIKey is LNQLYCXBSKSXRH-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H14O5/c1-9(17)19-15-14-12-6-4-3-5-11(12)7-8-13(14)21-16(15)20-10(2)18/h3-8,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate?
[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate has a molecular weight of 286.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate is sourced from PubChem (CID 10085367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).