(1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid

C20H32O3 — CID 23728902

IUPAC(1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid
SMILESC/C1=C/CC[C@H](C(=O)O)[C@@H]2C[C@@H](CC/C(C)=C\CC1)C(C)(C)O2
InChIInChI=1S/C20H32O3/c1-14-7-5-8-15(2)11-12-16-13-18(23-20(16,3)4)17(19(21)22)10-6-9-14/h8-9,16-18H,5-7,10-13H2,1-4H3,(H,21,22)/b14-9-,15-8-/t16-,17+,18+/m1/s1
InChIKeyVDLPWIMNANCAAQ-DHMSBNHHSA-N
MW320.47 g/mol
LogP5.12
Rot. Bonds1

About (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid

(1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid (PubChem CID 23728902) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid.

Molecular Properties

Compound Name(1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid
PubChem CID23728902
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid
SMILESC/C1=C/CC[C@H](C(=O)O)[C@@H]2C[C@@H](CC/C(C)=C\CC1)C(C)(C)O2
InChIInChI=1S/C20H32O3/c1-14-7-5-8-15(2)11-12-16-13-18(23-20(16,3)4)17(19(21)22)10-6-9-14/h8-9,16-18H,5-7,10-13H2,1-4H3,(H,21,22)/b14-9-,15-8-/t16-,17+,18+/m1/s1
InChIKeyVDLPWIMNANCAAQ-DHMSBNHHSA-N
XLogP5.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid?
The IUPAC name of (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid (CID 23728902) is (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid.
What is the SMILES notation for (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid?
The canonical SMILES for (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid is C/C1=C/CC[C@H](C(=O)O)[C@@H]2C[C@@H](CC/C(C)=C\CC1)C(C)(C)O2.
What is the InChIKey of (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid?
The InChIKey is VDLPWIMNANCAAQ-DHMSBNHHSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-7-5-8-15(2)11-12-16-13-18(23-20(16,3)4)17(19(21)22)10-6-9-14/h8-9,16-18H,5-7,10-13H2,1-4H3,(H,21,22)/b14-9-,15-8-/t16-,17+,18+/m1/s1.
What are the key properties of (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid?
(1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid has a molecular weight of 320.47 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,8Z,12S,13S)-4,8,15,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-diene-12-carboxylic acid is sourced from PubChem (CID 23728902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).