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

C16H32O4 — CID 10684791

IUPAC[(3S,4R,5S,6S,7S,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-JKPJVAMOSA-N
MW288.43 g/mol
LogP2.76
Rot. Bonds9

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

[(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate (PubChem CID 10684791) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate.

Molecular Properties

Compound Name[(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate
PubChem CID10684791
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name[(3S,4R,5S,6S,7S,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-JKPJVAMOSA-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 [(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate?
The IUPAC name of [(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate (CID 10684791) is [(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate.
What is the SMILES notation for [(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate?
The canonical SMILES for [(3S,4R,5S,6S,7S,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 [(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate?
The InChIKey is KNNURWCRDMNZJS-JKPJVAMOSA-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 [(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate?
[(3S,4R,5S,6S,7S,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 [(3S,4R,5S,6S,7S,8S)-5,7-dihydroxy-4,6,8-trimethyldecan-3-yl] propanoate is sourced from PubChem (CID 10684791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).