(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one

C20H32O4 — CID 11809854

IUPAC(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@H](O)[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-15(21)12-13-18(22)16-14-17(16)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3/b7-6-,13-12+/t15-,16-,17-,18-,19+/m0/s1
InChIKeyMYTQAYDWGRSARV-XPTHDSNDSA-N
MW336.47 g/mol
LogP3.52
Rot. Bonds10

About (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one

(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one (PubChem CID 11809854) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
PubChem CID11809854
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@H](O)[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-15(21)12-13-18(22)16-14-17(16)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3/b7-6-,13-12+/t15-,16-,17-,18-,19+/m0/s1
InChIKeyMYTQAYDWGRSARV-XPTHDSNDSA-N
XLogP3.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

AB023
CID 6474366
Strevertene A
CID 10721965
(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 10231013
Zincophorin
CID 11757702
Griseochelin
CID 6438636
CID 10507715
CID 10507715
(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,27,28-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 9893380
(3S,6R)-3-propyl-6-[(2R,3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]oxan-2-one
CID 168277762
(3S,6R)-3-ethyl-6-[(2R,3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]oxan-2-one
CID 168286582
Griseochelin calcium salt
CID 5478004
(6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one
CID 10449687
2-[5-Methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl)oxan-2-yl]propanoic acid
CID 125703

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one?
The IUPAC name of (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one (CID 11809854) is (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one.
What is the SMILES notation for (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one?
The canonical SMILES for (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one is CCCCC/C=C\C[C@H](O)/C=C/[C@H](O)[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1.
What is the InChIKey of (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one?
The InChIKey is MYTQAYDWGRSARV-XPTHDSNDSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-15(21)12-13-18(22)16-14-17(16)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3/b7-6-,13-12+/t15-,16-,17-,18-,19+/m0/s1.
What are the key properties of (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one?
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one has a molecular weight of 336.47 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one is sourced from PubChem (CID 11809854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).