(1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid

C20H26O3 — CID 5469447

IUPAC(1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
SMILESC=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C/C=C\C=C/1C(=O)O
InChIInChI=1S/C20H26O3/c1-15-7-8-16(2)20(3,12-9-17-10-13-23-14-17)11-5-4-6-18(15)19(21)22/h4-6,10,13-14,16H,1,7-9,11-12H2,2-3H3,(H,21,22)/b5-4-,18-6+/t16-,20+/m1/s1
InChIKeyPHJADXZUQNOLEH-VEUUUYJLSA-N
MW314.43 g/mol
LogP5.16
Rot. Bonds4

About (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid

(1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid (PubChem CID 5469447) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
PubChem CID5469447
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
SMILESC=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C/C=C\C=C/1C(=O)O
InChIInChI=1S/C20H26O3/c1-15-7-8-16(2)20(3,12-9-17-10-13-23-14-17)11-5-4-6-18(15)19(21)22/h4-6,10,13-14,16H,1,7-9,11-12H2,2-3H3,(H,21,22)/b5-4-,18-6+/t16-,20+/m1/s1
InChIKeyPHJADXZUQNOLEH-VEUUUYJLSA-N
XLogP5.16
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid?
The IUPAC name of (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid (CID 5469447) is (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid?
The canonical SMILES for (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid is C=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C/C=C\C=C/1C(=O)O.
What is the InChIKey of (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid?
The InChIKey is PHJADXZUQNOLEH-VEUUUYJLSA-N. The full InChI is InChI=1S/C20H26O3/c1-15-7-8-16(2)20(3,12-9-17-10-13-23-14-17)11-5-4-6-18(15)19(21)22/h4-6,10,13-14,16H,1,7-9,11-12H2,2-3H3,(H,21,22)/b5-4-,18-6+/t16-,20+/m1/s1.
What are the key properties of (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid?
(1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 5469447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).