(1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid

C20H26O4 — CID 38362201

IUPAC(1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
SMILESC=C1CC[C@H](C)[C@@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O
InChIInChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,11-5-4-6-17(14)18(21)22)12-9-16-10-13-24-19(16)23/h4-6,10,15H,1,7-9,11-13H2,2-3H3,(H,21,22)/b5-4-,17-6+/t15-,20+/m0/s1
InChIKeyONFWNHLCKGVKGW-PTVUHMQHSA-N
MW330.42 g/mol
LogP4.20
Rot. Bonds4

About (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid

(1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid (PubChem CID 38362201) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
PubChem CID38362201
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
SMILESC=C1CC[C@H](C)[C@@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O
InChIInChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,11-5-4-6-17(14)18(21)22)12-9-16-10-13-24-19(16)23/h4-6,10,15H,1,7-9,11-13H2,2-3H3,(H,21,22)/b5-4-,17-6+/t15-,20+/m0/s1
InChIKeyONFWNHLCKGVKGW-PTVUHMQHSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid?
The IUPAC name of (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid (CID 38362201) is (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid?
The canonical SMILES for (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid is C=C1CC[C@H](C)[C@@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O.
What is the InChIKey of (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid?
The InChIKey is ONFWNHLCKGVKGW-PTVUHMQHSA-N. The full InChI is InChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,11-5-4-6-17(14)18(21)22)12-9-16-10-13-24-19(16)23/h4-6,10,15H,1,7-9,11-13H2,2-3H3,(H,21,22)/b5-4-,17-6+/t15-,20+/m0/s1.
What are the key properties of (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid?
(1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 38362201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).