(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one

C17H28O5 — CID 163187831

IUPAC(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one
SMILESCCCCCCCC=CC=CC(O)=CC(=O)C(O)[C@@H](O)CO
InChIInChI=1S/C17H28O5/c1-2-3-4-5-6-7-8-9-10-11-14(19)12-15(20)17(22)16(21)13-18/h8-12,16-19,21-22H,2-7,13H2,1H3/t16-,17?/m0/s1
InChIKeyAWNPOIJMAURHDN-BHWOMJMDSA-N
MW312.41 g/mol
LogP2.18
Rot. Bonds12

About (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one

(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one (PubChem CID 163187831) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one.

Molecular Properties

Compound Name(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one
PubChem CID163187831
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one
SMILESCCCCCCCC=CC=CC(O)=CC(=O)C(O)[C@@H](O)CO
InChIInChI=1S/C17H28O5/c1-2-3-4-5-6-7-8-9-10-11-14(19)12-15(20)17(22)16(21)13-18/h8-12,16-19,21-22H,2-7,13H2,1H3/t16-,17?/m0/s1
InChIKeyAWNPOIJMAURHDN-BHWOMJMDSA-N
XLogP2.18
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5E,7E,9E)-1,2,3-trihydroxytricosa-5,7,9-trien-4-one
CID 18679071
1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one
CID 77146427
(2S)-1,2,3-trihydroxyhenicos-5-en-4-one
CID 175842080
1,2,3-trihydroxyicos-5-en-4-one
CID 172757983
(2Z,4E,6E)-3-hydroxytetradeca-2,4,6-trienoic acid
CID 87513550
2-hydroxy-3-oxotetracosa-4,6-dienoic acid
CID 57133627
(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
CID 176548592
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
pentadeca-2,4-dienoic acid
CID 54493784
triaconta-2,4-dienoic acid
CID 54201076

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one?
The IUPAC name of (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one (CID 163187831) is (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one.
What is the SMILES notation for (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one?
The canonical SMILES for (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one is CCCCCCCC=CC=CC(O)=CC(=O)C(O)[C@@H](O)CO.
What is the InChIKey of (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one?
The InChIKey is AWNPOIJMAURHDN-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H28O5/c1-2-3-4-5-6-7-8-9-10-11-14(19)12-15(20)17(22)16(21)13-18/h8-12,16-19,21-22H,2-7,13H2,1H3/t16-,17?/m0/s1.
What are the key properties of (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one?
(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one has a molecular weight of 312.41 g/mol, XLogP of 2.18, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one is sourced from PubChem (CID 163187831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).