(1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

C20H28O3 — CID 10958067

IUPAC(1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\[C@H]1OC(=O)[C@H]2CC[C@@H](O)[C@H]21
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-19-16(20(22)23-18)14-15-17(19)21/h3-4,6-7,9-10,12-13,16-19,21H,2,5,8,11,14-15H2,1H3/b4-3-,7-6-,10-9-,13-12-/t16-,17+,18+,19-/m0/s1
InChIKeyMUYSCJDPOFJXIF-DJZAIGHLSA-N
MW316.44 g/mol
LogP4.10
Rot. Bonds8

About (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

(1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 10958067) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID10958067
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\[C@H]1OC(=O)[C@H]2CC[C@@H](O)[C@H]21
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-19-16(20(22)23-18)14-15-17(19)21/h3-4,6-7,9-10,12-13,16-19,21H,2,5,8,11,14-15H2,1H3/b4-3-,7-6-,10-9-,13-12-/t16-,17+,18+,19-/m0/s1
InChIKeyMUYSCJDPOFJXIF-DJZAIGHLSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 10958067) is (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is CC/C=C\C/C=C\C/C=C\C/C=C\[C@H]1OC(=O)[C@H]2CC[C@@H](O)[C@H]21.
What is the InChIKey of (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is MUYSCJDPOFJXIF-DJZAIGHLSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-19-16(20(22)23-18)14-15-17(19)21/h3-4,6-7,9-10,12-13,16-19,21H,2,5,8,11,14-15H2,1H3/b4-3-,7-6-,10-9-,13-12-/t16-,17+,18+,19-/m0/s1.
What are the key properties of (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
(1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 316.44 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6R,6aS)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 10958067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).