(6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one

C20H28O4 — CID 163079426

IUPAC(6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one
SMILESCC[C@H](O)/C=C/C=C\C/C=C/[C@H]1[C@@H]([C@@H]2CCCC(=O)O2)C[C@@H]2O[C@H]12
InChIInChI=1S/C20H28O4/c1-2-14(21)9-6-4-3-5-7-10-15-16(13-18-20(15)24-18)17-11-8-12-19(22)23-17/h3-4,6-7,9-10,14-18,20-21H,2,5,8,11-13H2,1H3/b4-3-,9-6+,10-7+/t14-,15-,16-,17-,18-,20+/m0/s1
InChIKeyYFHYWHWBWQBXAP-KCJZCZHZSA-N
MW332.44 g/mol
LogP3.32
Rot. Bonds7

About (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one

(6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one (PubChem CID 163079426) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one.

Molecular Properties

Compound Name(6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one
PubChem CID163079426
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one
SMILESCC[C@H](O)/C=C/C=C\C/C=C/[C@H]1[C@@H]([C@@H]2CCCC(=O)O2)C[C@@H]2O[C@H]12
InChIInChI=1S/C20H28O4/c1-2-14(21)9-6-4-3-5-7-10-15-16(13-18-20(15)24-18)17-11-8-12-19(22)23-17/h3-4,6-7,9-10,14-18,20-21H,2,5,8,11-13H2,1H3/b4-3-,9-6+,10-7+/t14-,15-,16-,17-,18-,20+/m0/s1
InChIKeyYFHYWHWBWQBXAP-KCJZCZHZSA-N
XLogP3.32
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one with MolForge

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Related Compounds

(6S)-6-[(1R,2R,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one
CID 11500895
(6R)-6-[(1R,2S,3R,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one
CID 163079427
(6R)-6-[(1S,2S)-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]oxan-2-one
CID 11367649
(6S)-6-[(1S,2S)-2-[(1R)-1,2-dihydroxyethyl]cyclopropyl]oxan-2-one
CID 11030835
(6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one
CID 125181291
11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one
CID 53394193
cis-(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropane-1-carbonyl chloride
CID 131857466
(3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
CID 87523165
(5S)-5-[(1S,3Z,6Z,9Z,12Z,15Z)-1-hydroxyoctadeca-3,6,9,12,15-pentaenyl]oxolan-2-one
CID 124582079
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol
CID 89023935

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one?
The IUPAC name of (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one (CID 163079426) is (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one.
What is the SMILES notation for (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one?
The canonical SMILES for (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one is CC[C@H](O)/C=C/C=C\C/C=C/[C@H]1[C@@H]([C@@H]2CCCC(=O)O2)C[C@@H]2O[C@H]12.
What is the InChIKey of (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one?
The InChIKey is YFHYWHWBWQBXAP-KCJZCZHZSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-14(21)9-6-4-3-5-7-10-15-16(13-18-20(15)24-18)17-11-8-12-19(22)23-17/h3-4,6-7,9-10,14-18,20-21H,2,5,8,11-13H2,1H3/b4-3-,9-6+,10-7+/t14-,15-,16-,17-,18-,20+/m0/s1.
What are the key properties of (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one?
(6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one has a molecular weight of 332.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R,2S,3S,5S)-2-[(1E,4Z,6E,8S)-8-hydroxydeca-1,4,6-trienyl]-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one is sourced from PubChem (CID 163079426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).