[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C31H36N2O12 — CID 54734317

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)CC(C(C)(C)O)O5)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C31H36N2O12/c1-13-17(42-28-22(35)24(44-29(32)38)25(40-6)31(4,5)45-28)10-8-16-21(34)20(27(37)43-23(13)16)33-26(36)14-7-9-18-15(11-14)12-19(41-18)30(2,3)39/h7-11,19,22,24-25,28,34-35,39H,12H2,1-6H3,(H2,32,38)(H,33,36)/t19?,22-,24+,25-,28-/m1/s1
InChIKeyQABCYUIASODPGV-AMAVTPQFSA-N
MW628.63 g/mol
LogP2.49
Rot. Bonds7

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 54734317) has the molecular formula C31H36N2O12 and a molecular weight of 628.63 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
PubChem CID54734317
Molecular FormulaC31H36N2O12
Molecular Weight628.63 g/mol
Exact Mass628.23
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)CC(C(C)(C)O)O5)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C31H36N2O12/c1-13-17(42-28-22(35)24(44-29(32)38)25(40-6)31(4,5)45-28)10-8-16-21(34)20(27(37)43-23(13)16)33-26(36)14-7-9-18-15(11-14)12-19(41-18)30(2,3)39/h7-11,19,22,24-25,28,34-35,39H,12H2,1-6H3,(H2,32,38)(H,33,36)/t19?,22-,24+,25-,28-/m1/s1
InChIKeyQABCYUIASODPGV-AMAVTPQFSA-N
XLogP2.49
TPSA209.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 54734317) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.
What is the SMILES notation for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)CC(C(C)(C)O)O5)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The InChIKey is QABCYUIASODPGV-AMAVTPQFSA-N. The full InChI is InChI=1S/C31H36N2O12/c1-13-17(42-28-22(35)24(44-29(32)38)25(40-6)31(4,5)45-28)10-8-16-21(34)20(27(37)43-23(13)16)33-26(36)14-7-9-18-15(11-14)12-19(41-18)30(2,3)39/h7-11,19,22,24-25,28,34-35,39H,12H2,1-6H3,(H2,32,38)(H,33,36)/t19?,22-,24+,25-,28-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 628.63 g/mol, XLogP of 2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 54734317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).