(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C26H31NO9 — CID 129216971

IUPAC(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCCOC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)O
InChIInChI=1S/C26H31NO9/c1-3-31-26(30)27-20-22(34-16(2)23(28)29)21-19(15-33-24(36-21)18-12-8-5-9-13-18)35-25(20)32-14-17-10-6-4-7-11-17/h4-13,16,19-22,24-25H,3,14-15H2,1-2H3,(H,27,30)(H,28,29)/t16-,19-,20-,21-,22-,24?,25+/m1/s1
InChIKeyMVJHHSWDPOOUMV-BIWYMTCOSA-N
MW501.53 g/mol
LogP3.02
Rot. Bonds9

About (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 129216971) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID129216971
Molecular FormulaC26H31NO9
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCCOC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)O
InChIInChI=1S/C26H31NO9/c1-3-31-26(30)27-20-22(34-16(2)23(28)29)21-19(15-33-24(36-21)18-12-8-5-9-13-18)35-25(20)32-14-17-10-6-4-7-11-17/h4-13,16,19-22,24-25H,3,14-15H2,1-2H3,(H,27,30)(H,28,29)/t16-,19-,20-,21-,22-,24?,25+/m1/s1
InChIKeyMVJHHSWDPOOUMV-BIWYMTCOSA-N
XLogP3.02
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The IUPAC name of (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 129216971) is (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The canonical SMILES for (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CCOC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is MVJHHSWDPOOUMV-BIWYMTCOSA-N. The full InChI is InChI=1S/C26H31NO9/c1-3-31-26(30)27-20-22(34-16(2)23(28)29)21-19(15-33-24(36-21)18-12-8-5-9-13-18)35-25(20)32-14-17-10-6-4-7-11-17/h4-13,16,19-22,24-25H,3,14-15H2,1-2H3,(H,27,30)(H,28,29)/t16-,19-,20-,21-,22-,24?,25+/m1/s1.
What are the key properties of (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 501.53 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4aR,6S,7R,8R,8aS)-7-(ethoxycarbonylamino)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 129216971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).