4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one

C32H34O8 — CID 59047948

IUPAC4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one
SMILESCC[C@]1(C)OC(Oc2ccc3c(OC(c4ccccc4)c4ccccc4)cc(=O)oc3c2C)[C@H](O)[C@H](O)[C@H]1OC
InChIInChI=1S/C32H34O8/c1-5-32(3)30(36-4)26(34)27(35)31(40-32)38-23-17-16-22-24(18-25(33)39-28(22)19(23)2)37-29(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-18,26-27,29-31,34-35H,5H2,1-4H3/t26-,27+,30+,31?,32-/m0/s1
InChIKeyRUDYVHXSNFZOGI-ILTVYLRUSA-N
MW546.62 g/mol
LogP4.91
Rot. Bonds8

About 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one

4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one (PubChem CID 59047948) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one
PubChem CID59047948
Molecular FormulaC32H34O8
Molecular Weight546.62 g/mol
Exact Mass546.23
IUPAC Name4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one
SMILESCC[C@]1(C)OC(Oc2ccc3c(OC(c4ccccc4)c4ccccc4)cc(=O)oc3c2C)[C@H](O)[C@H](O)[C@H]1OC
InChIInChI=1S/C32H34O8/c1-5-32(3)30(36-4)26(34)27(35)31(40-32)38-23-17-16-22-24(18-25(33)39-28(22)19(23)2)37-29(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-18,26-27,29-31,34-35H,5H2,1-4H3/t26-,27+,30+,31?,32-/m0/s1
InChIKeyRUDYVHXSNFZOGI-ILTVYLRUSA-N
XLogP4.91
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one
CID 59071269
8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162901540
7-[[(7R,9R,10R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-4,8-dimethylchromen-2-one
CID 59071270
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one
CID 58214585
[(3R,4S,5R,6R)-6-[4-(2-azidoethoxy)-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 100940023
4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 799848
[(2S,3R,4S,5R)-2-ethyl-6-[3-(C-ethyl-N-methoxycarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136623602
7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one
CID 89138143
[(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 101112592
4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one
CID 54719972
[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494438
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265704

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one?
The IUPAC name of 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one (CID 59047948) is 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one.
What is the SMILES notation for 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one?
The canonical SMILES for 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one is CC[C@]1(C)OC(Oc2ccc3c(OC(c4ccccc4)c4ccccc4)cc(=O)oc3c2C)[C@H](O)[C@H](O)[C@H]1OC.
What is the InChIKey of 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one?
The InChIKey is RUDYVHXSNFZOGI-ILTVYLRUSA-N. The full InChI is InChI=1S/C32H34O8/c1-5-32(3)30(36-4)26(34)27(35)31(40-32)38-23-17-16-22-24(18-25(33)39-28(22)19(23)2)37-29(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-18,26-27,29-31,34-35H,5H2,1-4H3/t26-,27+,30+,31?,32-/m0/s1.
What are the key properties of 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one?
4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one has a molecular weight of 546.62 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one is sourced from PubChem (CID 59047948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).