(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione

C17H30O5 — CID 59895546

IUPAC(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
SMILESCC[C@H]1OC(=O)[C@@H](C)C(O)C(C)CCC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C17H30O5/c1-6-14-11(4)16(20)10(3)13(18)8-7-9(2)15(19)12(5)17(21)22-14/h9-12,14-16,19-20H,6-8H2,1-5H3/t9?,10-,11-,12-,14+,15?,16+/m0/s1
InChIKeyCICQNNMFQREDPP-QTJPFLJXSA-N
MW314.42 g/mol
LogP1.94
Rot. Bonds1

About (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione

(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione (PubChem CID 59895546) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione.

Molecular Properties

Compound Name(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
PubChem CID59895546
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
SMILESCC[C@H]1OC(=O)[C@@H](C)C(O)C(C)CCC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C17H30O5/c1-6-14-11(4)16(20)10(3)13(18)8-7-9(2)15(19)12(5)17(21)22-14/h9-12,14-16,19-20H,6-8H2,1-5H3/t9?,10-,11-,12-,14+,15?,16+/m0/s1
InChIKeyCICQNNMFQREDPP-QTJPFLJXSA-N
XLogP1.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione?
The IUPAC name of (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione (CID 59895546) is (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione.
What is the SMILES notation for (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione?
The canonical SMILES for (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione is CC[C@H]1OC(=O)[C@@H](C)C(O)C(C)CCC(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione?
The InChIKey is CICQNNMFQREDPP-QTJPFLJXSA-N. The full InChI is InChI=1S/C17H30O5/c1-6-14-11(4)16(20)10(3)13(18)8-7-9(2)15(19)12(5)17(21)22-14/h9-12,14-16,19-20H,6-8H2,1-5H3/t9?,10-,11-,12-,14+,15?,16+/m0/s1.
What are the key properties of (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione?
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione has a molecular weight of 314.42 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione is sourced from PubChem (CID 59895546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).