[2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

C35H42N2O12 — CID 121460564

IUPAC[2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccc(CO[C@H]2[C@H](C)OC(=O)[C@@H](NC(=O)c3nccc(OC)c3OCOC(C)=O)CCOC[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C35H42N2O12/c1-22-32(46-19-25-8-12-27(42-4)13-9-25)30(45-18-24-6-10-26(41-3)11-7-24)20-44-17-15-28(35(40)49-22)37-34(39)31-33(48-21-47-23(2)38)29(43-5)14-16-36-31/h6-14,16,22,28,30,32H,15,17-21H2,1-5H3,(H,37,39)/t22-,28-,30-,32-/m0/s1
InChIKeyNCVIOJRHEZECNP-AZEWWUTKSA-N
MW682.72 g/mol
LogP3.63
Rot. Bonds14

About [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 121460564) has the molecular formula C35H42N2O12 and a molecular weight of 682.72 g/mol. Its IUPAC name is [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name[2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
PubChem CID121460564
Molecular FormulaC35H42N2O12
Molecular Weight682.72 g/mol
Exact Mass682.27
IUPAC Name[2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccc(CO[C@H]2[C@H](C)OC(=O)[C@@H](NC(=O)c3nccc(OC)c3OCOC(C)=O)CCOC[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C35H42N2O12/c1-22-32(46-19-25-8-12-27(42-4)13-9-25)30(45-18-24-6-10-26(41-3)11-7-24)20-44-17-15-28(35(40)49-22)37-34(39)31-33(48-21-47-23(2)38)29(43-5)14-16-36-31/h6-14,16,22,28,30,32H,15,17-21H2,1-5H3,(H,37,39)/t22-,28-,30-,32-/m0/s1
InChIKeyNCVIOJRHEZECNP-AZEWWUTKSA-N
XLogP3.63
TPSA159.20 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.72
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate with MolForge

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Related Compounds

[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460453
[4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 130198744
[4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123387599
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 121460566
[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 90270762
[4-methoxy-2-[(10-methyl-8-oxo-3,3a,4,5,6,7,10,10a-octahydro-2H-furo[2,3-c]oxonin-7-yl)carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123584224
[4-methoxy-2-[[(3S,7R,8S,9S)-9-methyl-8-(3-methylbutyl)-2-oxo-7-phenoxy-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 118199168
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460507
[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123411246
[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123701974
[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118652436

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
The IUPAC name of [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 121460564) is [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.
What is the SMILES notation for [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
The canonical SMILES for [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccc(CO[C@H]2[C@H](C)OC(=O)[C@@H](NC(=O)c3nccc(OC)c3OCOC(C)=O)CCOC[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
The InChIKey is NCVIOJRHEZECNP-AZEWWUTKSA-N. The full InChI is InChI=1S/C35H42N2O12/c1-22-32(46-19-25-8-12-27(42-4)13-9-25)30(45-18-24-6-10-26(41-3)11-7-24)20-44-17-15-28(35(40)49-22)37-34(39)31-33(48-21-47-23(2)38)29(43-5)14-16-36-31/h6-14,16,22,28,30,32H,15,17-21H2,1-5H3,(H,37,39)/t22-,28-,30-,32-/m0/s1.
What are the key properties of [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
[2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 682.72 g/mol, XLogP of 3.63, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 121460564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).