2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid

C26H31NO8 — CID 71501310

IUPAC2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@@H](C1CCCC1)O[C@H]2C
InChIInChI=1S/C26H31NO8/c1-15-26(25(31)32-2)12-18(10-23(28)29)24(30)27(13-16-7-8-19-21(9-16)34-14-33-19)22(26)11-20(35-15)17-5-3-4-6-17/h7-9,11,15,17-18,20H,3-6,10,12-14H2,1-2H3,(H,28,29)/t15-,18-,20-,26+/m0/s1
InChIKeyZGECQZZBOSEIDG-AIDMPRJTSA-N
MW485.53 g/mol
LogP3.26
Rot. Bonds6

About 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid

2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid (PubChem CID 71501310) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
PubChem CID71501310
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@@H](C1CCCC1)O[C@H]2C
InChIInChI=1S/C26H31NO8/c1-15-26(25(31)32-2)12-18(10-23(28)29)24(30)27(13-16-7-8-19-21(9-16)34-14-33-19)22(26)11-20(35-15)17-5-3-4-6-17/h7-9,11,15,17-18,20H,3-6,10,12-14H2,1-2H3,(H,28,29)/t15-,18-,20-,26+/m0/s1
InChIKeyZGECQZZBOSEIDG-AIDMPRJTSA-N
XLogP3.26
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589217
methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589210
methyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53383587
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383934
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300040
2-[(3R,4aS,5S,7S)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71501149
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300047
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383952
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299957
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299956
2-[(3R,4aS,5S,7R)-5-cyclopropyl-4a-methoxycarbonyl-1-octyl-2-oxo-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71501481
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione
CID 98226439

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid (CID 71501310) is 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid is COC(=O)[C@@]12C[C@H](CC(=O)O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@@H](C1CCCC1)O[C@H]2C.
What is the InChIKey of 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid?
The InChIKey is ZGECQZZBOSEIDG-AIDMPRJTSA-N. The full InChI is InChI=1S/C26H31NO8/c1-15-26(25(31)32-2)12-18(10-23(28)29)24(30)27(13-16-7-8-19-21(9-16)34-14-33-19)22(26)11-20(35-15)17-5-3-4-6-17/h7-9,11,15,17-18,20H,3-6,10,12-14H2,1-2H3,(H,28,29)/t15-,18-,20-,26+/m0/s1.
What are the key properties of 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid?
2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid has a molecular weight of 485.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71501310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).