[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

C29H41FN2O7S — CID 67216838

IUPAC[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESC=C(OCC)c1ccc(F)c([C@]23CO[C@@H](COC)C[C@H]2C(C(C)(C)C)(C(C)(C)C)SC(N(C(=O)O)C(=O)O)=N3)c1
InChIInChI=1S/C29H41FN2O7S/c1-10-38-17(2)18-11-12-21(30)20(13-18)28-16-39-19(15-37-9)14-22(28)29(26(3,4)5,27(6,7)8)40-23(31-28)32(24(33)34)25(35)36/h11-13,19,22H,2,10,14-16H2,1,3-9H3,(H,33,34)(H,35,36)/t19-,22-,28-/m1/s1
InChIKeyDOHKXZDKASUCOK-RPAZBDDQSA-N
MW580.72 g/mol
LogP6.67
Rot. Bonds6

About [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (PubChem CID 67216838) has the molecular formula C29H41FN2O7S and a molecular weight of 580.72 g/mol. Its IUPAC name is [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
PubChem CID67216838
Molecular FormulaC29H41FN2O7S
Molecular Weight580.72 g/mol
Exact Mass580.26
IUPAC Name[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESC=C(OCC)c1ccc(F)c([C@]23CO[C@@H](COC)C[C@H]2C(C(C)(C)C)(C(C)(C)C)SC(N(C(=O)O)C(=O)O)=N3)c1
InChIInChI=1S/C29H41FN2O7S/c1-10-38-17(2)18-11-12-21(30)20(13-18)28-16-39-19(15-37-9)14-22(28)29(26(3,4)5,27(6,7)8)40-23(31-28)32(24(33)34)25(35)36/h11-13,19,22H,2,10,14-16H2,1,3-9H3,(H,33,34)(H,35,36)/t19-,22-,28-/m1/s1
InChIKeyDOHKXZDKASUCOK-RPAZBDDQSA-N
XLogP6.67
TPSA117.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The IUPAC name of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (CID 67216838) is [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.
What is the SMILES notation for [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The canonical SMILES for [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is C=C(OCC)c1ccc(F)c([C@]23CO[C@@H](COC)C[C@H]2C(C(C)(C)C)(C(C)(C)C)SC(N(C(=O)O)C(=O)O)=N3)c1.
What is the InChIKey of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The InChIKey is DOHKXZDKASUCOK-RPAZBDDQSA-N. The full InChI is InChI=1S/C29H41FN2O7S/c1-10-38-17(2)18-11-12-21(30)20(13-18)28-16-39-19(15-37-9)14-22(28)29(26(3,4)5,27(6,7)8)40-23(31-28)32(24(33)34)25(35)36/h11-13,19,22H,2,10,14-16H2,1,3-9H3,(H,33,34)(H,35,36)/t19-,22-,28-/m1/s1.
What are the key properties of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid has a molecular weight of 580.72 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is sourced from PubChem (CID 67216838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).