[5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C31H36N2O11 — CID 87271666

IUPAC[5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCOC1C(OC(N)=O)C(O)C(Oc2ccc3c(c2C)OC(=O)C(NC(=O)c2ccc(O)c(CC=C(C)C)c2)C3=O)OC1(C)C
InChIInChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,21,23,25-26,29,34,36H,8H2,1-6H3,(H2,32,39)(H,33,37)
InChIKeyNCRNFXDIIHROHW-UHFFFAOYSA-N
MW612.63 g/mol
LogP2.46
Rot. Bonds8

About [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 87271666) has the molecular formula C31H36N2O11 and a molecular weight of 612.63 g/mol. Its IUPAC name is [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
PubChem CID87271666
Molecular FormulaC31H36N2O11
Molecular Weight612.63 g/mol
Exact Mass612.23
IUPAC Name[5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCOC1C(OC(N)=O)C(O)C(Oc2ccc3c(c2C)OC(=O)C(NC(=O)c2ccc(O)c(CC=C(C)C)c2)C3=O)OC1(C)C
InChIInChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,21,23,25-26,29,34,36H,8H2,1-6H3,(H2,32,39)(H,33,37)
InChIKeyNCRNFXDIIHROHW-UHFFFAOYSA-N
XLogP2.46
TPSA192.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The IUPAC name of [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 87271666) is [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.
What is the SMILES notation for [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The canonical SMILES for [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is COC1C(OC(N)=O)C(O)C(Oc2ccc3c(c2C)OC(=O)C(NC(=O)c2ccc(O)c(CC=C(C)C)c2)C3=O)OC1(C)C.
What is the InChIKey of [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The InChIKey is NCRNFXDIIHROHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,21,23,25-26,29,34,36H,8H2,1-6H3,(H2,32,39)(H,33,37).
What are the key properties of [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
[5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 612.63 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 87271666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).