tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate

C16H33NO4 — CID 14216312

IUPACtert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C16H33NO4/c1-10(2)8-12(14(19)13(18)9-11(3)4)17-15(20)21-16(5,6)7/h10-14,18-19H,8-9H2,1-7H3,(H,17,20)/t12-,13-,14+/m0/s1
InChIKeyCNQNKLGPNWTNNM-MELADBBJSA-N
MW303.44 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate

tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate (PubChem CID 14216312) has the molecular formula C16H33NO4 and a molecular weight of 303.44 g/mol. Its IUPAC name is tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate
PubChem CID14216312
Molecular FormulaC16H33NO4
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Nametert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C16H33NO4/c1-10(2)8-12(14(19)13(18)9-11(3)4)17-15(20)21-16(5,6)7/h10-14,18-19H,8-9H2,1-7H3,(H,17,20)/t12-,13-,14+/m0/s1
InChIKeyCNQNKLGPNWTNNM-MELADBBJSA-N
XLogP2.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate (CID 14216312) is tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate?
The InChIKey is CNQNKLGPNWTNNM-MELADBBJSA-N. The full InChI is InChI=1S/C16H33NO4/c1-10(2)8-12(14(19)13(18)9-11(3)4)17-15(20)21-16(5,6)7/h10-14,18-19H,8-9H2,1-7H3,(H,17,20)/t12-,13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate?
tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate has a molecular weight of 303.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate is sourced from PubChem (CID 14216312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).