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

C26H41NO6 — CID 71501481

IUPAC2-[(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
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)O)C[C@]2(C(=O)OC)C1=C[C@@H](C(C)C)O[C@H]2C1CC1
InChIInChI=1S/C26H41NO6/c1-5-6-7-8-9-10-13-27-21-15-20(17(2)3)33-23(18-11-12-18)26(21,25(31)32-4)16-19(24(27)30)14-22(28)29/h15,17-20,23H,5-14,16H2,1-4H3,(H,28,29)/t19-,20-,23-,26-/m0/s1
InChIKeyCPHNOLCNBHPXFA-UXCLWCCASA-N
MW463.62 g/mol
LogP4.55
Rot. Bonds12

About 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

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 (PubChem CID 71501481) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71501481
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Name2-[(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
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)O)C[C@]2(C(=O)OC)C1=C[C@@H](C(C)C)O[C@H]2C1CC1
InChIInChI=1S/C26H41NO6/c1-5-6-7-8-9-10-13-27-21-15-20(17(2)3)33-23(18-11-12-18)26(21,25(31)32-4)16-19(24(27)30)14-22(28)29/h15,17-20,23H,5-14,16H2,1-4H3,(H,28,29)/t19-,20-,23-,26-/m0/s1
InChIKeyCPHNOLCNBHPXFA-UXCLWCCASA-N
XLogP4.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCN1C(=O)[C@@H](CC(=O)O)C[C@]2(C(=O)OC)C1=C[C@@H](C(C)C)O[C@H]2C1CC1.
What is the InChIKey of 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?
The InChIKey is CPHNOLCNBHPXFA-UXCLWCCASA-N. The full InChI is InChI=1S/C26H41NO6/c1-5-6-7-8-9-10-13-27-21-15-20(17(2)3)33-23(18-11-12-18)26(21,25(31)32-4)16-19(24(27)30)14-22(28)29/h15,17-20,23H,5-14,16H2,1-4H3,(H,28,29)/t19-,20-,23-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.62 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71501481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).