[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate

C16H32O4 — CID 10850917

IUPAC[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate
SMILESCC[C@@H](OC(=O)C(C)C)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C16H32O4/c1-8-13(20-16(19)10(4)5)11(6)15(18)12(7)14(17)9(2)3/h9-15,17-18H,8H2,1-7H3/t11-,12-,13-,14-,15+/m1/s1
InChIKeyGWBSINVYUWUOQY-RYPNDVFKSA-N
MW288.43 g/mol
LogP2.61
Rot. Bonds8

About [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate

[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate (PubChem CID 10850917) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate
PubChem CID10850917
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate
SMILESCC[C@@H](OC(=O)C(C)C)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C16H32O4/c1-8-13(20-16(19)10(4)5)11(6)15(18)12(7)14(17)9(2)3/h9-15,17-18H,8H2,1-7H3/t11-,12-,13-,14-,15+/m1/s1
InChIKeyGWBSINVYUWUOQY-RYPNDVFKSA-N
XLogP2.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate?
The IUPAC name of [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate (CID 10850917) is [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate is CC[C@@H](OC(=O)C(C)C)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)C(C)C.
What is the InChIKey of [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate?
The InChIKey is GWBSINVYUWUOQY-RYPNDVFKSA-N. The full InChI is InChI=1S/C16H32O4/c1-8-13(20-16(19)10(4)5)11(6)15(18)12(7)14(17)9(2)3/h9-15,17-18H,8H2,1-7H3/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate?
[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate has a molecular weight of 288.43 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 10850917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).