tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate

C15H29NO7 — CID 50901756

IUPACtert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate
SMILESC=C[C@H](OCOC)[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO7/c1-7-12(21-9-19-5)13(22-10-20-6)11(8-17)16-14(18)23-15(2,3)4/h7,11-13,17H,1,8-10H2,2-6H3,(H,16,18)/t11-,12-,13-/m0/s1
InChIKeyWRVINRHTELGQCK-AVGNSLFASA-N
MW335.40 g/mol
LogP1.04
Rot. Bonds11

About tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate

tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate (PubChem CID 50901756) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate
PubChem CID50901756
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Nametert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate
SMILESC=C[C@H](OCOC)[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO7/c1-7-12(21-9-19-5)13(22-10-20-6)11(8-17)16-14(18)23-15(2,3)4/h7,11-13,17H,1,8-10H2,2-6H3,(H,16,18)/t11-,12-,13-/m0/s1
InChIKeyWRVINRHTELGQCK-AVGNSLFASA-N
XLogP1.04
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate (CID 50901756) is tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate is C=C[C@H](OCOC)[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate?
The InChIKey is WRVINRHTELGQCK-AVGNSLFASA-N. The full InChI is InChI=1S/C15H29NO7/c1-7-12(21-9-19-5)13(22-10-20-6)11(8-17)16-14(18)23-15(2,3)4/h7,11-13,17H,1,8-10H2,2-6H3,(H,16,18)/t11-,12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate?
tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 1.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate is sourced from PubChem (CID 50901756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).