[(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate

C16H32O4 — CID 10661034

IUPAC[(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)CC
InChIInChI=1S/C16H32O4/c1-7-10(4)15(18)12(6)16(19)11(5)13(8-2)20-14(17)9-3/h10-13,15-16,18-19H,7-9H2,1-6H3/t10-,11+,12+,13+,15+,16-/m0/s1
InChIKeyKNNURWCRDMNZJS-UYWJUCARSA-N
MW288.43 g/mol
LogP2.76
Rot. Bonds9

About [(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate

[(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate (PubChem CID 10661034) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate
PubChem CID10661034
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name[(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)CC
InChIInChI=1S/C16H32O4/c1-7-10(4)15(18)12(6)16(19)11(5)13(8-2)20-14(17)9-3/h10-13,15-16,18-19H,7-9H2,1-6H3/t10-,11+,12+,13+,15+,16-/m0/s1
InChIKeyKNNURWCRDMNZJS-UYWJUCARSA-N
XLogP2.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.76
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,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate?
The IUPAC name of [(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate (CID 10661034) is [(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate.
What is the SMILES notation for [(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate?
The canonical SMILES for [(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate is CCC(=O)O[C@H](CC)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)CC.
What is the InChIKey of [(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate?
The InChIKey is KNNURWCRDMNZJS-UYWJUCARSA-N. The full InChI is InChI=1S/C16H32O4/c1-7-10(4)15(18)12(6)16(19)11(5)13(8-2)20-14(17)9-3/h10-13,15-16,18-19H,7-9H2,1-6H3/t10-,11+,12+,13+,15+,16-/m0/s1.
What are the key properties of [(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate?
[(3R,4S,5R,6R,7R,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate has a molecular weight of 288.43 g/mol, XLogP of 2.76, 9 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,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate is sourced from PubChem (CID 10661034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).