(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione

C17H28O5 — CID 70887250

IUPAC(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione
SMILESCCC1OC(=O)C(C)[C@@H](O)[C@@H]2CC(C[C@H](C)[C@@H]2O)C(=O)C1C
InChIInChI=1S/C17H28O5/c1-5-13-9(3)15(19)11-6-8(2)14(18)12(7-11)16(20)10(4)17(21)22-13/h8-14,16,18,20H,5-7H2,1-4H3/t8-,9?,10?,11?,12+,13?,14-,16+/m0/s1
InChIKeyQLTQIVHYDRUIFB-JAJVTTPYSA-N
MW312.41 g/mol
LogP1.55
Rot. Bonds1

About (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione

(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione (PubChem CID 70887250) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione.

Molecular Properties

Compound Name(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione
PubChem CID70887250
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione
SMILESCCC1OC(=O)C(C)[C@@H](O)[C@@H]2CC(C[C@H](C)[C@@H]2O)C(=O)C1C
InChIInChI=1S/C17H28O5/c1-5-13-9(3)15(19)11-6-8(2)14(18)12(7-11)16(20)10(4)17(21)22-13/h8-14,16,18,20H,5-7H2,1-4H3/t8-,9?,10?,11?,12+,13?,14-,16+/m0/s1
InChIKeyQLTQIVHYDRUIFB-JAJVTTPYSA-N
XLogP1.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione?
The IUPAC name of (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione (CID 70887250) is (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione.
What is the SMILES notation for (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione?
The canonical SMILES for (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione is CCC1OC(=O)C(C)[C@@H](O)[C@@H]2CC(C[C@H](C)[C@@H]2O)C(=O)C1C.
What is the InChIKey of (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione?
The InChIKey is QLTQIVHYDRUIFB-JAJVTTPYSA-N. The full InChI is InChI=1S/C17H28O5/c1-5-13-9(3)15(19)11-6-8(2)14(18)12(7-11)16(20)10(4)17(21)22-13/h8-14,16,18,20H,5-7H2,1-4H3/t8-,9?,10?,11?,12+,13?,14-,16+/m0/s1.
What are the key properties of (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione?
(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione has a molecular weight of 312.41 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione is sourced from PubChem (CID 70887250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).