(3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione

C25H42O5 — CID 123337322

IUPAC(3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C)[C@H]2C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C
InChIInChI=1S/C25H42O5/c1-9-22-14(2)10-11-21(26)16(4)12-17(5)23(20(8)24(27)29-22)30-25-19(7)15(3)13-18(6)28-25/h10-11,14-20,22-23,25H,9,12-13H2,1-8H3/t14-,15?,16-,17+,18?,19-,20-,22-,23+,25+/m1/s1
InChIKeyQNKBAVKGXIAFQY-XJBHVGBXSA-N
MW422.61 g/mol
LogP5.17
Rot. Bonds3

About (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione

(3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 123337322) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name(3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione
PubChem CID123337322
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C)[C@H]2C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C
InChIInChI=1S/C25H42O5/c1-9-22-14(2)10-11-21(26)16(4)12-17(5)23(20(8)24(27)29-22)30-25-19(7)15(3)13-18(6)28-25/h10-11,14-20,22-23,25H,9,12-13H2,1-8H3/t14-,15?,16-,17+,18?,19-,20-,22-,23+,25+/m1/s1
InChIKeyQNKBAVKGXIAFQY-XJBHVGBXSA-N
XLogP5.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-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,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione (CID 123337322) is (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C)[C@H]2C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C.
What is the InChIKey of (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is QNKBAVKGXIAFQY-XJBHVGBXSA-N. The full InChI is InChI=1S/C25H42O5/c1-9-22-14(2)10-11-21(26)16(4)12-17(5)23(20(8)24(27)29-22)30-25-19(7)15(3)13-18(6)28-25/h10-11,14-20,22-23,25H,9,12-13H2,1-8H3/t14-,15?,16-,17+,18?,19-,20-,22-,23+,25+/m1/s1.
What are the key properties of (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione?
(3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 422.61 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-4-[(2S,3R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 123337322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).