(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

C17H28O4 — CID 6441955

IUPAC(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@H]1C
InChIInChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7-/t10-,11-,12+,13-,15-,16+/m1/s1
InChIKeyNZUJVBSYQXETNF-MIWKGRDJSA-N
MW296.41 g/mol
LogP2.74
Rot. Bonds1

About (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 6441955) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
PubChem CID6441955
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@H]1C
InChIInChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7-/t10-,11-,12+,13-,15-,16+/m1/s1
InChIKeyNZUJVBSYQXETNF-MIWKGRDJSA-N
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (CID 6441955) is (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@H]1C.
What is the InChIKey of (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is NZUJVBSYQXETNF-MIWKGRDJSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7-/t10-,11-,12+,13-,15-,16+/m1/s1.
What are the key properties of (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 296.41 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 6441955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).