methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

C27H39ClO10 — CID 5283244

IUPACmethyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1
InChIKeyJJPYFSVYYQRFTK-BWCUSQEASA-N
MW559.05 g/mol
LogP3.70
Rot. Bonds16

About methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate (PubChem CID 5283244) has the molecular formula C27H39ClO10 and a molecular weight of 559.05 g/mol. Its IUPAC name is methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
PubChem CID5283244
Molecular FormulaC27H39ClO10
Molecular Weight559.05 g/mol
Exact Mass558.22
IUPAC Namemethyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1
InChIKeyJJPYFSVYYQRFTK-BWCUSQEASA-N
XLogP3.70
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.05
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The IUPAC name of methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate (CID 5283244) is methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate.
What is the SMILES notation for methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The canonical SMILES for methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate is CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The InChIKey is JJPYFSVYYQRFTK-BWCUSQEASA-N. The full InChI is InChI=1S/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1.
What are the key properties of methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate has a molecular weight of 559.05 g/mol, XLogP of 3.70, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate is sourced from PubChem (CID 5283244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).