tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C16H29NO5 — CID 6917376

IUPACtert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESC/C(=C\CO)C[C@@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-11(7-8-18)9-13-12(10-20-16(5,6)21-13)17-14(19)22-15(2,3)4/h7,12-13,18H,8-10H2,1-6H3,(H,17,19)/b11-7+/t12-,13-/m0/s1
InChIKeyUGSASYVMRSCCKR-XBJLJFKASA-N
MW315.41 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 6917376) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID6917376
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nametert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESC/C(=C\CO)C[C@@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-11(7-8-18)9-13-12(10-20-16(5,6)21-13)17-14(19)22-15(2,3)4/h7,12-13,18H,8-10H2,1-6H3,(H,17,19)/b11-7+/t12-,13-/m0/s1
InChIKeyUGSASYVMRSCCKR-XBJLJFKASA-N
XLogP2.36
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 15233226
2-((2S)-2-tert-Butoxycarbonylamino-1-hydroxyhexyl) cyclopropenone 2,2-dimethyl-1.3-propanediyl acetal
CID 15233228
tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate
CID 18639391
tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate
CID 57223411
tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 58679936
tert-butyl N-[(4R,5S)-2,2-dimethyl-4-[(E)-pentadec-2-enyl]-1,3-dioxan-5-yl]carbamate
CID 69704309
tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate
CID 70941591
tert-butyl N-[(Z,2R,3R)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate
CID 70941592
tert-butyl N-[(2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate
CID 70941593
tert-butyl N-[(Z,2S,3R)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate
CID 70941681
tert-butyl N-[(Z,2S,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate
CID 70941682
tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate
CID 70941683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 6917376) is tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is C/C(=C\CO)C[C@@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is UGSASYVMRSCCKR-XBJLJFKASA-N. The full InChI is InChI=1S/C16H29NO5/c1-11(7-8-18)9-13-12(10-20-16(5,6)21-13)17-14(19)22-15(2,3)4/h7,12-13,18H,8-10H2,1-6H3,(H,17,19)/b11-7+/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 315.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-4-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 6917376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).