(1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid

C20H30O3 — CID 10495801

IUPAC(1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid
SMILESC/C1=C\C[C@H](O)/C(C(=O)O)=C/[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C
InChIInChI=1S/C20H30O3/c1-13-6-5-7-14(2)9-11-18(21)15(19(22)23)12-17-16(10-8-13)20(17,3)4/h6,9,12,16-18,21H,5,7-8,10-11H2,1-4H3,(H,22,23)/b13-6+,14-9+,15-12-/t16-,17-,18+/m1/s1
InChIKeyKKLGUSXHEBWCLC-ISZOJTMNSA-N
MW318.46 g/mol
LogP4.49
Rot. Bonds1

About (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid

(1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid (PubChem CID 10495801) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid
PubChem CID10495801
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid
SMILESC/C1=C\C[C@H](O)/C(C(=O)O)=C/[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C
InChIInChI=1S/C20H30O3/c1-13-6-5-7-14(2)9-11-18(21)15(19(22)23)12-17-16(10-8-13)20(17,3)4/h6,9,12,16-18,21H,5,7-8,10-11H2,1-4H3,(H,22,23)/b13-6+,14-9+,15-12-/t16-,17-,18+/m1/s1
InChIKeyKKLGUSXHEBWCLC-ISZOJTMNSA-N
XLogP4.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid?
The IUPAC name of (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid (CID 10495801) is (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid.
What is the SMILES notation for (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid?
The canonical SMILES for (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid is C/C1=C\C[C@H](O)/C(C(=O)O)=C/[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C.
What is the InChIKey of (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid?
The InChIKey is KKLGUSXHEBWCLC-ISZOJTMNSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-6-5-7-14(2)9-11-18(21)15(19(22)23)12-17-16(10-8-13)20(17,3)4/h6,9,12,16-18,21H,5,7-8,10-11H2,1-4H3,(H,22,23)/b13-6+,14-9+,15-12-/t16-,17-,18+/m1/s1.
What are the key properties of (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid?
(1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid is sourced from PubChem (CID 10495801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).