(3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione

C14H26O8 — CID 87420656

IUPAC(3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione
SMILESCC(=O)C(O)[C@](C)(O)[C@@](C)(O)[C@](C)(O)[C@@](O)(C(C)=O)C(C)O
InChIInChI=1S/C14H26O8/c1-7(15)10(18)11(4,19)12(5,20)13(6,21)14(22,8(2)16)9(3)17/h8,10,16,18-22H,1-6H3/t8?,10?,11-,12+,13-,14-/m0/s1
InChIKeyHTKQOBRPRZNVTL-OUYZFCJYSA-N
MW322.35 g/mol
LogP-2.11
Rot. Bonds7

About (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione

(3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione (PubChem CID 87420656) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione
PubChem CID87420656
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name(3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione
SMILESCC(=O)C(O)[C@](C)(O)[C@@](C)(O)[C@](C)(O)[C@@](O)(C(C)=O)C(C)O
InChIInChI=1S/C14H26O8/c1-7(15)10(18)11(4,19)12(5,20)13(6,21)14(22,8(2)16)9(3)17/h8,10,16,18-22H,1-6H3/t8?,10?,11-,12+,13-,14-/m0/s1
InChIKeyHTKQOBRPRZNVTL-OUYZFCJYSA-N
XLogP-2.11
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.35
LogP ≤ 5-2.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione?
The IUPAC name of (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione (CID 87420656) is (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione.
What is the SMILES notation for (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione?
The canonical SMILES for (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione is CC(=O)C(O)[C@](C)(O)[C@@](C)(O)[C@](C)(O)[C@@](O)(C(C)=O)C(C)O.
What is the InChIKey of (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione?
The InChIKey is HTKQOBRPRZNVTL-OUYZFCJYSA-N. The full InChI is InChI=1S/C14H26O8/c1-7(15)10(18)11(4,19)12(5,20)13(6,21)14(22,8(2)16)9(3)17/h8,10,16,18-22H,1-6H3/t8?,10?,11-,12+,13-,14-/m0/s1.
What are the key properties of (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione?
(3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione has a molecular weight of 322.35 g/mol, XLogP of -2.11, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-4,5,6-trimethylnonane-2,8-dione is sourced from PubChem (CID 87420656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).