12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione

C22H34O9 — CID 139585464

IUPAC12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione
SMILESCC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(O)C(=O)CCC(C)C(=O)O1
InChIInChI=1S/C22H34O9/c1-5-11(2)15-9-7-12(3)20(31-22-19(27)18(26)16(10-23)30-22)17(25)14(24)8-6-13(4)21(28)29-15/h5,7,13,15-20,22-23,25-27H,6,8-10H2,1-4H3
InChIKeyCHKQEDFOMALSCO-UHFFFAOYSA-N
MW442.51 g/mol
LogP0.38
Rot. Bonds4

About 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione

12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione (PubChem CID 139585464) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione.

Molecular Properties

Compound Name12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione
PubChem CID139585464
Molecular FormulaC22H34O9
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione
SMILESCC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(O)C(=O)CCC(C)C(=O)O1
InChIInChI=1S/C22H34O9/c1-5-11(2)15-9-7-12(3)20(31-22-19(27)18(26)16(10-23)30-22)17(25)14(24)8-6-13(4)21(28)29-15/h5,7,13,15-20,22-23,25-27H,6,8-10H2,1-4H3
InChIKeyCHKQEDFOMALSCO-UHFFFAOYSA-N
XLogP0.38
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione with MolForge

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Related Compounds

Carolacton
CID 56935649
(1R,3R,4S,7S,9S,11S,12R,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12-methyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 145974953
Gulmirecin A
CID 139583356
Neorustmicin B
CID 139589008
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate
CID 162998569
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4R)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate
CID 162998570
[(3S,4R,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate
CID 101886454
(3S,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione
CID 101886455
(8E)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione
CID 6444104
Methyl (3R,4R,6R,E)-8-((2S,3S,7R,10R,11R,E)-10,11-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-8-en-2-yl)-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate
CID 122226192
(3R,4R,6R,E)-8-((2R,3S,7R,10R,11R,E)-10,11-Dihydroxy-3,7-dimethyl-12-oxooxacyclododec-8-en-2-yl)-3-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid
CID 122226196
(E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid
CID 134945629

Frequently Asked Questions

What is the IUPAC name of 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione?
The IUPAC name of 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione (CID 139585464) is 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione.
What is the SMILES notation for 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione?
The canonical SMILES for 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione is CC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(O)C(=O)CCC(C)C(=O)O1.
What is the InChIKey of 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione?
The InChIKey is CHKQEDFOMALSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O9/c1-5-11(2)15-9-7-12(3)20(31-22-19(27)18(26)16(10-23)30-22)17(25)14(24)8-6-13(4)21(28)29-15/h5,7,13,15-20,22-23,25-27H,6,8-10H2,1-4H3.
What are the key properties of 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione?
12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione has a molecular weight of 442.51 g/mol, XLogP of 0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione is sourced from PubChem (CID 139585464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).