3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C25H42O6 — CID 22966984

IUPAC3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C=C(\C)C1CC2OC2CCCC(C)C(OC)C(C)C(=O)C(C)(C)C(OC)CC(=O)O1
InChIInChI=1S/C25H42O6/c1-9-15(2)19-13-20-18(30-20)12-10-11-16(3)23(29-8)17(4)24(27)25(5,6)21(28-7)14-22(26)31-19/h9,16-21,23H,10-14H2,1-8H3/b15-9+
InChIKeyRAAGSRRSUARKEF-OQLLNIDSSA-N
MW438.61 g/mol
LogP4.49
Rot. Bonds3

About 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 22966984) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID22966984
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C=C(\C)C1CC2OC2CCCC(C)C(OC)C(C)C(=O)C(C)(C)C(OC)CC(=O)O1
InChIInChI=1S/C25H42O6/c1-9-15(2)19-13-20-18(30-20)12-10-11-16(3)23(29-8)17(4)24(27)25(5,6)21(28-7)14-22(26)31-19/h9,16-21,23H,10-14H2,1-8H3/b15-9+
InChIKeyRAAGSRRSUARKEF-OQLLNIDSSA-N
XLogP4.49
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59014875
[(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate
CID 59968711
(1S,3S,7S,10S,11R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10719407
(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90844417
(1S,3S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59949922
(1S,3S,7S,10R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 138106946
(1S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59894005
(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177386697
(1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 15280963
(1R,3S,10S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177482479
(1S,3S,7S,10R,11S,12S,16R)-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 163008134
(3S,7R,11S,12S,16R)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile
CID 59105066

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 22966984) is 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C=C(\C)C1CC2OC2CCCC(C)C(OC)C(C)C(=O)C(C)(C)C(OC)CC(=O)O1.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is RAAGSRRSUARKEF-OQLLNIDSSA-N. The full InChI is InChI=1S/C25H42O6/c1-9-15(2)19-13-20-18(30-20)12-10-11-16(3)23(29-8)17(4)24(27)25(5,6)21(28-7)14-22(26)31-19/h9,16-21,23H,10-14H2,1-8H3/b15-9+.
What are the key properties of 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 438.61 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-en-2-yl]-7,11-dimethoxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 22966984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).