[3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate

C27H30O12 — CID 3779153

IUPAC[3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H30O12/c1-12-9-19-22(17-7-6-8-18(17)26(32)37-19)20(10-12)38-27-25(36-16(5)31)24(35-15(4)30)23(34-14(3)29)21(39-27)11-33-13(2)28/h9-10,21,23-25,27H,6-8,11H2,1-5H3
InChIKeyBRCZNBQDTXWHFH-UHFFFAOYSA-N
MW546.53 g/mol
LogP2.05
Rot. Bonds7

About [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 3779153) has the molecular formula C27H30O12 and a molecular weight of 546.53 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate
PubChem CID3779153
Molecular FormulaC27H30O12
Molecular Weight546.53 g/mol
Exact Mass546.17
IUPAC Name[3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H30O12/c1-12-9-19-22(17-7-6-8-18(17)26(32)37-19)20(10-12)38-27-25(36-16(5)31)24(35-15(4)30)23(34-14(3)29)21(39-27)11-33-13(2)28/h9-10,21,23-25,27H,6-8,11H2,1-5H3
InChIKeyBRCZNBQDTXWHFH-UHFFFAOYSA-N
XLogP2.05
TPSA153.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate
CID 163077181
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate
CID 22884035
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate
CID 11295589
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate
CID 95796333
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5,6,7,8-tetrahydronaphthalen-1-yloxy)oxan-2-yl]methyl acetate
CID 24838383
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxy-5-methyl-2-oxochromen-8-yl)oxyoxan-2-yl]methyl acetate
CID 163182111
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate
CID 45050579
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 138756197
acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate
CID 90660706
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate (CID 3779153) is [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate?
The InChIKey is BRCZNBQDTXWHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O12/c1-12-9-19-22(17-7-6-8-18(17)26(32)37-19)20(10-12)38-27-25(36-16(5)31)24(35-15(4)30)23(34-14(3)29)21(39-27)11-33-13(2)28/h9-10,21,23-25,27H,6-8,11H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 546.53 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3779153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).