7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one

C25H29NO9S — CID 173231610

IUPAC7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one
SMILESCO[C@@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(C)=NOCc4ccsc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C25H29NO9S/c1-12-16(33-24-20(29)19(28)22(31-5)25(3,4)35-24)7-6-15-18(27)17(23(30)34-21(12)15)13(2)26-32-10-14-8-9-36-11-14/h6-9,11,19-20,22,24,27-29H,10H2,1-5H3/t19-,20-,22-,24-/m1/s1
InChIKeyCBHKAJCYWIRGEO-QVHJCDIPSA-N
MW519.57 g/mol
LogP3.06
Rot. Bonds7

About 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one (PubChem CID 173231610) has the molecular formula C25H29NO9S and a molecular weight of 519.57 g/mol. Its IUPAC name is 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one
PubChem CID173231610
Molecular FormulaC25H29NO9S
Molecular Weight519.57 g/mol
Exact Mass519.16
IUPAC Name7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one
SMILESCO[C@@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(C)=NOCc4ccsc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C25H29NO9S/c1-12-16(33-24-20(29)19(28)22(31-5)25(3,4)35-24)7-6-15-18(27)17(23(30)34-21(12)15)13(2)26-32-10-14-8-9-36-11-14/h6-9,11,19-20,22,24,27-29H,10H2,1-5H3/t19-,20-,22-,24-/m1/s1
InChIKeyCBHKAJCYWIRGEO-QVHJCDIPSA-N
XLogP3.06
TPSA140.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one?
The IUPAC name of 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one (CID 173231610) is 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one.
What is the SMILES notation for 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one?
The canonical SMILES for 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one is CO[C@@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(C)=NOCc4ccsc4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one?
The InChIKey is CBHKAJCYWIRGEO-QVHJCDIPSA-N. The full InChI is InChI=1S/C25H29NO9S/c1-12-16(33-24-20(29)19(28)22(31-5)25(3,4)35-24)7-6-15-18(27)17(23(30)34-21(12)15)13(2)26-32-10-14-8-9-36-11-14/h6-9,11,19-20,22,24,27-29H,10H2,1-5H3/t19-,20-,22-,24-/m1/s1.
What are the key properties of 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one?
7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one has a molecular weight of 519.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one is sourced from PubChem (CID 173231610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).