tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H41FN2O7S — CID 67216836

IUPACtert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C(OCC)c1ccc(F)c([C@]23CO[C@@H](COC)C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N3)c1
InChIInChI=1S/C29H41FN2O7S/c1-10-36-18(2)19-11-12-23(30)22(13-19)29-17-37-21(15-35-9)14-20(29)16-40-24(31-29)32(25(33)38-27(3,4)5)26(34)39-28(6,7)8/h11-13,20-21H,2,10,14-17H2,1,3-9H3/t20-,21+,29-/m0/s1
InChIKeyRMABTOCBMFOADF-FONBTEPMSA-N
MW580.72 g/mol
LogP6.35
Rot. Bonds6

About tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 67216836) has the molecular formula C29H41FN2O7S and a molecular weight of 580.72 g/mol. Its IUPAC name is tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID67216836
Molecular FormulaC29H41FN2O7S
Molecular Weight580.72 g/mol
Exact Mass580.26
IUPAC Nametert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C(OCC)c1ccc(F)c([C@]23CO[C@@H](COC)C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N3)c1
InChIInChI=1S/C29H41FN2O7S/c1-10-36-18(2)19-11-12-23(30)22(13-19)29-17-37-21(15-35-9)14-20(29)16-40-24(31-29)32(25(33)38-27(3,4)5)26(34)39-28(6,7)8/h11-13,20-21H,2,10,14-17H2,1,3-9H3/t20-,21+,29-/m0/s1
InChIKeyRMABTOCBMFOADF-FONBTEPMSA-N
XLogP6.35
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 67216836) is tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=C(OCC)c1ccc(F)c([C@]23CO[C@@H](COC)C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N3)c1.
What is the InChIKey of tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RMABTOCBMFOADF-FONBTEPMSA-N. The full InChI is InChI=1S/C29H41FN2O7S/c1-10-36-18(2)19-11-12-23(30)22(13-19)29-17-37-21(15-35-9)14-20(29)16-40-24(31-29)32(25(33)38-27(3,4)5)26(34)39-28(6,7)8/h11-13,20-21H,2,10,14-17H2,1,3-9H3/t20-,21+,29-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 580.72 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 67216836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).