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

C25H37NO6 — CID 71501149

IUPAC2-[(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
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)O)C(=O)N(CCC3=CCCCC3)C1=C[C@@H](C(C)(C)C)O[C@H]2C
InChIInChI=1S/C25H37NO6/c1-16-25(23(30)31-5)15-18(13-21(27)28)22(29)26(12-11-17-9-7-6-8-10-17)19(25)14-20(32-16)24(2,3)4/h9,14,16,18,20H,6-8,10-13,15H2,1-5H3,(H,27,28)/t16-,18-,20-,25+/m0/s1
InChIKeyPVFNPGSKYXFQJM-CGOGLYEHSA-N
MW447.57 g/mol
LogP4.08
Rot. Bonds6

About 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

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 (PubChem CID 71501149) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71501149
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name2-[(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
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)O)C(=O)N(CCC3=CCCCC3)C1=C[C@@H](C(C)(C)C)O[C@H]2C
InChIInChI=1S/C25H37NO6/c1-16-25(23(30)31-5)15-18(13-21(27)28)22(29)26(12-11-17-9-7-6-8-10-17)19(25)14-20(32-16)24(2,3)4/h9,14,16,18,20H,6-8,10-13,15H2,1-5H3,(H,27,28)/t16-,18-,20-,25+/m0/s1
InChIKeyPVFNPGSKYXFQJM-CGOGLYEHSA-N
XLogP4.08
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C[C@H](CC(=O)O)C(=O)N(CCC3=CCCCC3)C1=C[C@@H](C(C)(C)C)O[C@H]2C.
What is the InChIKey of 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?
The InChIKey is PVFNPGSKYXFQJM-CGOGLYEHSA-N. The full InChI is InChI=1S/C25H37NO6/c1-16-25(23(30)31-5)15-18(13-21(27)28)22(29)26(12-11-17-9-7-6-8-10-17)19(25)14-20(32-16)24(2,3)4/h9,14,16,18,20H,6-8,10-13,15H2,1-5H3,(H,27,28)/t16-,18-,20-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71501149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).