(1S,3aR,6S,6aR)-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 14582346

IUPAC(1S,3aR,6S,6aR)-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]12
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-/m1/s1
InChIKeyMUYSCJDPOFJXIF-PPIYUJGFSA-N
MW316.44 g/mol
LogP4.10
Rot. Bonds8

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

(1S,3aR,6S,6aR)-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 14582346) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,3aR,6S,6aR)-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(1S,3aR,6S,6aR)-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 CID14582346
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,3aR,6S,6aR)-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]12
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-/m1/s1
InChIKeyMUYSCJDPOFJXIF-PPIYUJGFSA-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 (1S,3aR,6S,6aR)-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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Launch Full Analysis

Related Compounds

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3-[(E)-pent-2-enyl]oxetane-2,4-dione
CID 156873606
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
(6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one
CID 125181291
(2S,3R,5Z)-3-hydroxy-2-[(1E,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 101199338
pentadeca-3,6,9,12-tetraene
CID 123748490
3-[(Z)-but-1-enyl]oxetane-2,4-dione
CID 156873559
(2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate
CID 74052807
(5S)-5-[(Z)-but-1-enyl]oxolan-2-one
CID 163092536
(1S,2R,3S)-3-hydroxy-2-[(2R)-3-oxooxiran-2-yl]cyclopentane-1-carbaldehyde
CID 57160158
(10S,14R)-10-hydroxy-14-[(Z)-pent-2-enyl]-1-oxacyclotetradec-11-ene-2,13-dione
CID 171040383
(1R,2R,5S,6R)-6-ethylbicyclo[3.1.0]hexan-2-ol;(2R)-2-[(Z)-hex-3-enyl]oxirane
CID 161257721

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6S,6aR)-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 (1S,3aR,6S,6aR)-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 14582346) is (1S,3aR,6S,6aR)-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 (1S,3aR,6S,6aR)-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 (1S,3aR,6S,6aR)-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]12.
What is the InChIKey of (1S,3aR,6S,6aR)-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-PPIYUJGFSA-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-/m1/s1.
What are the key properties of (1S,3aR,6S,6aR)-6-hydroxy-1-[(1Z,4Z,7Z,10Z)-trideca-1,4,7,10-tetraenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
(1S,3aR,6S,6aR)-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 (1S,3aR,6S,6aR)-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 14582346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).