2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate

C28H57NO8 — CID 123646871

IUPAC2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate
SMILESCCC(C)(C)CC(C)(C)OC(=O)NC(COCC(O)C(O)CO)C(O)CC(O)C(C)(CC)CC(C)(C)C
InChIInChI=1S/C28H57NO8/c1-11-26(6,7)18-27(8,9)37-24(35)29-19(15-36-16-22(33)21(32)14-30)20(31)13-23(34)28(10,12-2)17-25(3,4)5/h19-23,30-34H,11-18H2,1-10H3,(H,29,35)
InChIKeyAMSRTEMKBNHVSH-UHFFFAOYSA-N
MW535.76 g/mol
LogP3.38
Rot. Bonds17

About 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate

2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate (PubChem CID 123646871) has the molecular formula C28H57NO8 and a molecular weight of 535.76 g/mol. Its IUPAC name is 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate.

Molecular Properties

Compound Name2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate
PubChem CID123646871
Molecular FormulaC28H57NO8
Molecular Weight535.76 g/mol
Exact Mass535.41
IUPAC Name2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate
SMILESCCC(C)(C)CC(C)(C)OC(=O)NC(COCC(O)C(O)CO)C(O)CC(O)C(C)(CC)CC(C)(C)C
InChIInChI=1S/C28H57NO8/c1-11-26(6,7)18-27(8,9)37-24(35)29-19(15-36-16-22(33)21(32)14-30)20(31)13-23(34)28(10,12-2)17-25(3,4)5/h19-23,30-34H,11-18H2,1-10H3,(H,29,35)
InChIKeyAMSRTEMKBNHVSH-UHFFFAOYSA-N
XLogP3.38
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate with MolForge

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Related Compounds

2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate
CID 123823204
2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate
CID 146337651
N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide
CID 73228503
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(5,6,7-trihydroxycyclohept-3-en-1-yl)oxynonan-2-yl]-3,3,5,5-tetramethylhexanamide
CID 123637923
tert-butyl N-[(2R,3R)-3-amino-1-methoxybutan-2-yl]carbamate
CID 131733528

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate?
The IUPAC name of 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate (CID 123646871) is 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate.
What is the SMILES notation for 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate?
The canonical SMILES for 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate is CCC(C)(C)CC(C)(C)OC(=O)NC(COCC(O)C(O)CO)C(O)CC(O)C(C)(CC)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate?
The InChIKey is AMSRTEMKBNHVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO8/c1-11-26(6,7)18-27(8,9)37-24(35)29-19(15-36-16-22(33)21(32)14-30)20(31)13-23(34)28(10,12-2)17-25(3,4)5/h19-23,30-34H,11-18H2,1-10H3,(H,29,35).
What are the key properties of 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate?
2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate has a molecular weight of 535.76 g/mol, XLogP of 3.38, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate is sourced from PubChem (CID 123646871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).