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

C20H32O4 — CID 163185738

IUPAC(4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
SMILESCC1=CC=C(C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)[C@H](CO)CCC1
InChIInChI=1S/C20H32O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h8,10,13,15-16,19,21,23H,5-7,9,11-12H2,1-4H3/t15-,16+,19+/m1/s1
InChIKeyPTPYXTLRNJFEMB-GJYPPUQNSA-N
MW336.47 g/mol
LogP3.22
Rot. Bonds2

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

(4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione (PubChem CID 163185738) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione.

Molecular Properties

Compound Name(4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
PubChem CID163185738
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
SMILESCC1=CC=C(C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)[C@H](CO)CCC1
InChIInChI=1S/C20H32O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h8,10,13,15-16,19,21,23H,5-7,9,11-12H2,1-4H3/t15-,16+,19+/m1/s1
InChIKeyPTPYXTLRNJFEMB-GJYPPUQNSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione with MolForge

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Related Compounds

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(4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione
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CID 5282038
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(1S,5S,6R,10S,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-2-ene-4,9-dione
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Frequently Asked Questions

What is the IUPAC name of (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione?
The IUPAC name of (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione (CID 163185738) is (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione.
What is the SMILES notation for (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione?
The canonical SMILES for (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione is CC1=CC=C(C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)[C@H](CO)CCC1.
What is the InChIKey of (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione?
The InChIKey is PTPYXTLRNJFEMB-GJYPPUQNSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h8,10,13,15-16,19,21,23H,5-7,9,11-12H2,1-4H3/t15-,16+,19+/m1/s1.
What are the key properties of (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione?
(4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione has a molecular weight of 336.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione is sourced from PubChem (CID 163185738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).