[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate

C18H35NO4 — CID 57117787

IUPAC[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate
SMILESCC(C)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)OC(=O)NC(C)(C)C
InChIInChI=1S/C18H35NO4/c1-12(2)15(20)16(21)14(11-13-9-7-6-8-10-13)23-17(22)19-18(3,4)5/h12-16,20-21H,6-11H2,1-5H3,(H,19,22)/t14-,15-,16-/m0/s1
InChIKeyKMNCBNZZLOHDOU-JYJNAYRXSA-N
MW329.48 g/mol
LogP3.23
Rot. Bonds6

About [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate

[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate (PubChem CID 57117787) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate
PubChem CID57117787
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate
SMILESCC(C)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)OC(=O)NC(C)(C)C
InChIInChI=1S/C18H35NO4/c1-12(2)15(20)16(21)14(11-13-9-7-6-8-10-13)23-17(22)19-18(3,4)5/h12-16,20-21H,6-11H2,1-5H3,(H,19,22)/t14-,15-,16-/m0/s1
InChIKeyKMNCBNZZLOHDOU-JYJNAYRXSA-N
XLogP3.23
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate (CID 57117787) is [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate is CC(C)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)OC(=O)NC(C)(C)C.
What is the InChIKey of [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate?
The InChIKey is KMNCBNZZLOHDOU-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H35NO4/c1-12(2)15(20)16(21)14(11-13-9-7-6-8-10-13)23-17(22)19-18(3,4)5/h12-16,20-21H,6-11H2,1-5H3,(H,19,22)/t14-,15-,16-/m0/s1.
What are the key properties of [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate?
[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate has a molecular weight of 329.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 57117787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).