[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate

C20H25NO8 — CID 159728011

IUPAC[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate
SMILESCc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](C)[C@H](OC(N)=O)C3O)c(C)c2oc1=O
InChIInChI=1S/C20H25NO8/c1-8-12(7-6-11-13(22)9(2)17(24)27-15(8)11)26-18-14(23)16(28-19(21)25)10(3)20(4,5)29-18/h6-7,10,14,16,18,22-23H,1-5H3,(H2,21,25)/t10-,14?,16+,18-/m1/s1
InChIKeyNAWLRZGBHVFNRP-QJABBFIISA-N
MW407.42 g/mol
LogP2.09
Rot. Bonds3

About [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate

[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate (PubChem CID 159728011) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate
PubChem CID159728011
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate
SMILESCc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](C)[C@H](OC(N)=O)C3O)c(C)c2oc1=O
InChIInChI=1S/C20H25NO8/c1-8-12(7-6-11-13(22)9(2)17(24)27-15(8)11)26-18-14(23)16(28-19(21)25)10(3)20(4,5)29-18/h6-7,10,14,16,18,22-23H,1-5H3,(H2,21,25)/t10-,14?,16+,18-/m1/s1
InChIKeyNAWLRZGBHVFNRP-QJABBFIISA-N
XLogP2.09
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate?
The IUPAC name of [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate (CID 159728011) is [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate.
What is the SMILES notation for [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate?
The canonical SMILES for [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate is Cc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](C)[C@H](OC(N)=O)C3O)c(C)c2oc1=O.
What is the InChIKey of [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate?
The InChIKey is NAWLRZGBHVFNRP-QJABBFIISA-N. The full InChI is InChI=1S/C20H25NO8/c1-8-12(7-6-11-13(22)9(2)17(24)27-15(8)11)26-18-14(23)16(28-19(21)25)10(3)20(4,5)29-18/h6-7,10,14,16,18,22-23H,1-5H3,(H2,21,25)/t10-,14?,16+,18-/m1/s1.
What are the key properties of [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate?
[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate has a molecular weight of 407.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate is sourced from PubChem (CID 159728011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).