(9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

C22H36O7 — CID 6478433

IUPAC(9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCCC1OC(=O)C(C)CC(C)C(OC2OCCCC2O)C(C)C(=O)/C=C/C1(C)O
InChIInChI=1S/C22H36O7/c1-6-18-22(5,26)10-9-16(23)15(4)19(13(2)12-14(3)20(25)28-18)29-21-17(24)8-7-11-27-21/h9-10,13-15,17-19,21,24,26H,6-8,11-12H2,1-5H3/b10-9+
InChIKeyBYAAFFJLAHEJMM-MDZDMXLPSA-N
MW412.52 g/mol
LogP2.38
Rot. Bonds3

About (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

(9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 6478433) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name(9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
PubChem CID6478433
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name(9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCCC1OC(=O)C(C)CC(C)C(OC2OCCCC2O)C(C)C(=O)/C=C/C1(C)O
InChIInChI=1S/C22H36O7/c1-6-18-22(5,26)10-9-16(23)15(4)19(13(2)12-14(3)20(25)28-18)29-21-17(24)8-7-11-27-21/h9-10,13-15,17-19,21,24,26H,6-8,11-12H2,1-5H3/b10-9+
InChIKeyBYAAFFJLAHEJMM-MDZDMXLPSA-N
XLogP2.38
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rubratoxin A
CID 56840856
Salinixanthin
CID 11147424
Botcinic Acid
CID 11509607
Juvenimicin C
CID 139585547
Pulvomycin
CID 5282056
(4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
CID 6440815
Ddh-PL-II
CID 5385029
Aldgamycin M
CID 137635661
Aldgamycin N
CID 137645693
Aldgamycin K
CID 137648857
Aldgamycin L
CID 137659130
Methynolide
CID 13859441

Frequently Asked Questions

What is the IUPAC name of (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (CID 6478433) is (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is CCC1OC(=O)C(C)CC(C)C(OC2OCCCC2O)C(C)C(=O)/C=C/C1(C)O.
What is the InChIKey of (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is BYAAFFJLAHEJMM-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H36O7/c1-6-18-22(5,26)10-9-16(23)15(4)19(13(2)12-14(3)20(25)28-18)29-21-17(24)8-7-11-27-21/h9-10,13-15,17-19,21,24,26H,6-8,11-12H2,1-5H3/b10-9+.
What are the key properties of (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
(9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 412.52 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-12-ethyl-11-hydroxy-6-(3-hydroxyoxan-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 6478433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).