[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate

C18H21NO8 — CID 88582950

IUPAC[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate
SMILESCO[C@@H]1[C@H](O)[C@H](OC(N)=O)C(Oc2ccc3ccc(=O)oc3c2)OC1(C)C
InChIInChI=1S/C18H21NO8/c1-18(2)15(23-3)13(21)14(26-17(19)22)16(27-18)24-10-6-4-9-5-7-12(20)25-11(9)8-10/h4-8,13-16,21H,1-3H3,(H2,19,22)/t13-,14+,15-,16?/m1/s1
InChIKeyBUDUVTRZDKGWBL-IUOOZAAYSA-N
MW379.37 g/mol
LogP1.15
Rot. Bonds4

About [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate

[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate (PubChem CID 88582950) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate.

Molecular Properties

Compound Name[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate
PubChem CID88582950
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Name[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate
SMILESCO[C@@H]1[C@H](O)[C@H](OC(N)=O)C(Oc2ccc3ccc(=O)oc3c2)OC1(C)C
InChIInChI=1S/C18H21NO8/c1-18(2)15(23-3)13(21)14(26-17(19)22)16(27-18)24-10-6-4-9-5-7-12(20)25-11(9)8-10/h4-8,13-16,21H,1-3H3,(H2,19,22)/t13-,14+,15-,16?/m1/s1
InChIKeyBUDUVTRZDKGWBL-IUOOZAAYSA-N
XLogP1.15
TPSA130.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.15
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

[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate
CID 89138136
[(2R,4S,5R)-4-hydroxy-2,5-dimethoxy-6,6-dimethyloxan-3-yl] carbamate
CID 70949660
[4-hydroxy-5-methoxy-6,6-dimethyl-2-[(2-oxo-3,4-dihydrochromen-8-yl)oxy]oxan-3-yl] carbamate
CID 146385336
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 162806578
6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]chromen-2-one
CID 11639120
[(4R,5S)-5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 118343786
[(3R)-5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 59513394
[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 160734002
7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one
CID 10472287
ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate
CID 88590392
N-[7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromen-3-yl]acetamide
CID 59513399
7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one
CID 89138143

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate?
The IUPAC name of [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate (CID 88582950) is [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate.
What is the SMILES notation for [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate?
The canonical SMILES for [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate is CO[C@@H]1[C@H](O)[C@H](OC(N)=O)C(Oc2ccc3ccc(=O)oc3c2)OC1(C)C.
What is the InChIKey of [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate?
The InChIKey is BUDUVTRZDKGWBL-IUOOZAAYSA-N. The full InChI is InChI=1S/C18H21NO8/c1-18(2)15(23-3)13(21)14(26-17(19)22)16(27-18)24-10-6-4-9-5-7-12(20)25-11(9)8-10/h4-8,13-16,21H,1-3H3,(H2,19,22)/t13-,14+,15-,16?/m1/s1.
What are the key properties of [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate?
[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate has a molecular weight of 379.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate is sourced from PubChem (CID 88582950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).