[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C32H31NO8 — CID 6579000

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCc1oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C32H31NO8/c1-19(2)15-25(33-32(36)39-18-21-7-5-4-6-8-21)31(35)41-23-10-11-24-27(17-23)40-20(3)29(30(24)34)22-9-12-26-28(16-22)38-14-13-37-26/h4-12,16-17,19,25H,13-15,18H2,1-3H3,(H,33,36)/t25-/m1/s1
InChIKeyFBFRONSHBZHBIV-RUZDIDTESA-N
MW557.60 g/mol
LogP5.79
Rot. Bonds8

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 6579000) has the molecular formula C32H31NO8 and a molecular weight of 557.60 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID6579000
Molecular FormulaC32H31NO8
Molecular Weight557.60 g/mol
Exact Mass557.20
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCc1oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C32H31NO8/c1-19(2)15-25(33-32(36)39-18-21-7-5-4-6-8-21)31(35)41-23-10-11-24-27(17-23)40-20(3)29(30(24)34)22-9-12-26-28(16-22)38-14-13-37-26/h4-12,16-17,19,25H,13-15,18H2,1-3H3,(H,33,36)/t25-/m1/s1
InChIKeyFBFRONSHBZHBIV-RUZDIDTESA-N
XLogP5.79
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2322884
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 7567176
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2830452
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3426656
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate
CID 3825117
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124712031
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 6579000) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is Cc1oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is FBFRONSHBZHBIV-RUZDIDTESA-N. The full InChI is InChI=1S/C32H31NO8/c1-19(2)15-25(33-32(36)39-18-21-7-5-4-6-8-21)31(35)41-23-10-11-24-27(17-23)40-20(3)29(30(24)34)22-9-12-26-28(16-22)38-14-13-37-26/h4-12,16-17,19,25H,13-15,18H2,1-3H3,(H,33,36)/t25-/m1/s1.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 557.60 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 6579000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).