(4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione

C20H32O3 — CID 44584304

IUPAC(4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
SMILESC/C1=C/C=C(\C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)[C@H](C)CCC1
InChIInChI=1S/C20H32O3/c1-13(2)17-11-9-14(3)7-6-8-15(4)18(21)12-10-16(5)19(22)20(17)23/h9,11,13,15-16,19,22H,6-8,10,12H2,1-5H3/b14-9-,17-11+/t15-,16-,19+/m1/s1
InChIKeyOOFMLGJXGLLNQD-CDRYJJKHSA-N
MW320.47 g/mol
LogP4.25
Rot. Bonds1

About (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione

(4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione (PubChem CID 44584304) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione.

Molecular Properties

Compound Name(4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
PubChem CID44584304
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
SMILESC/C1=C/C=C(\C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)[C@H](C)CCC1
InChIInChI=1S/C20H32O3/c1-13(2)17-11-9-14(3)7-6-8-15(4)18(21)12-10-16(5)19(22)20(17)23/h9,11,13,15-16,19,22H,6-8,10,12H2,1-5H3/b14-9-,17-11+/t15-,16-,19+/m1/s1
InChIKeyOOFMLGJXGLLNQD-CDRYJJKHSA-N
XLogP4.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione?
The IUPAC name of (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione (CID 44584304) is (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione.
What is the SMILES notation for (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione?
The canonical SMILES for (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione is C/C1=C/C=C(\C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)[C@H](C)CCC1.
What is the InChIKey of (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione?
The InChIKey is OOFMLGJXGLLNQD-CDRYJJKHSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)17-11-9-14(3)7-6-8-15(4)18(21)12-10-16(5)19(22)20(17)23/h9,11,13,15-16,19,22H,6-8,10,12H2,1-5H3/b14-9-,17-11+/t15-,16-,19+/m1/s1.
What are the key properties of (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione?
(4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione has a molecular weight of 320.47 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7E,9Z,14R)-5-hydroxy-4,10,14-trimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione is sourced from PubChem (CID 44584304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).