(5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid

C27H38O8 — CID 163187251

IUPAC(5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid
SMILESCCCCCCCC[C@@H]1CC2=C(C[C@@H](CCC/C=C/CO)CC(C(=O)O)=C1C(=O)O)C(=O)OC2=O
InChIInChI=1S/C27H38O8/c1-2-3-4-5-6-10-13-19-17-21-20(26(33)35-27(21)34)15-18(12-9-7-8-11-14-28)16-22(24(29)30)23(19)25(31)32/h8,11,18-19,28H,2-7,9-10,12-17H2,1H3,(H,29,30)(H,31,32)/b11-8+,23-22?/t18-,19-/m1/s1
InChIKeyDNJJFLDGXGVLGN-XDDIKSQCSA-N
MW490.59 g/mol
LogP4.72
Rot. Bonds14

About (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid

(5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid (PubChem CID 163187251) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid.

Molecular Properties

Compound Name(5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid
PubChem CID163187251
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name(5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid
SMILESCCCCCCCC[C@@H]1CC2=C(C[C@@H](CCC/C=C/CO)CC(C(=O)O)=C1C(=O)O)C(=O)OC2=O
InChIInChI=1S/C27H38O8/c1-2-3-4-5-6-10-13-19-17-21-20(26(33)35-27(21)34)15-18(12-9-7-8-11-14-28)16-22(24(29)30)23(19)25(31)32/h8,11,18-19,28H,2-7,9-10,12-17H2,1H3,(H,29,30)(H,31,32)/b11-8+,23-22?/t18-,19-/m1/s1
InChIKeyDNJJFLDGXGVLGN-XDDIKSQCSA-N
XLogP4.72
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid?
The IUPAC name of (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid (CID 163187251) is (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid.
What is the SMILES notation for (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid?
The canonical SMILES for (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid is CCCCCCCC[C@@H]1CC2=C(C[C@@H](CCC/C=C/CO)CC(C(=O)O)=C1C(=O)O)C(=O)OC2=O.
What is the InChIKey of (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid?
The InChIKey is DNJJFLDGXGVLGN-XDDIKSQCSA-N. The full InChI is InChI=1S/C27H38O8/c1-2-3-4-5-6-10-13-19-17-21-20(26(33)35-27(21)34)15-18(12-9-7-8-11-14-28)16-22(24(29)30)23(19)25(31)32/h8,11,18-19,28H,2-7,9-10,12-17H2,1H3,(H,29,30)(H,31,32)/b11-8+,23-22?/t18-,19-/m1/s1.
What are the key properties of (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid?
(5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid has a molecular weight of 490.59 g/mol, XLogP of 4.72, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-9-[(E)-6-hydroxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid is sourced from PubChem (CID 163187251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).