[(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate

C25H39ClO8 — CID 122403918

IUPAC[(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC=C(C(CC(O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C1O
InChIInChI=1S/C25H39ClO8/c1-9-13(3)22(29)33-17(12-19(27)24(6,7)31)15(5)16-11-18(26)25(8,32)21(20(16)28)34-23(30)14(4)10-2/h9-10,16-21,27-28,31-32H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18+,19?,20?,21+,25-/m1/s1
InChIKeyTVAKZTCDNGWGFN-IBWBZPRQSA-N
MW503.03 g/mol
LogP2.56
Rot. Bonds9

About [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate

[(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate (PubChem CID 122403918) has the molecular formula C25H39ClO8 and a molecular weight of 503.03 g/mol. Its IUPAC name is [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID122403918
Molecular FormulaC25H39ClO8
Molecular Weight503.03 g/mol
Exact Mass502.23
IUPAC Name[(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC=C(C(CC(O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C1O
InChIInChI=1S/C25H39ClO8/c1-9-13(3)22(29)33-17(12-19(27)24(6,7)31)15(5)16-11-18(26)25(8,32)21(20(16)28)34-23(30)14(4)10-2/h9-10,16-21,27-28,31-32H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18+,19?,20?,21+,25-/m1/s1
InChIKeyTVAKZTCDNGWGFN-IBWBZPRQSA-N
XLogP2.56
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[6-acetyloxy-3-chloro-5-[5,6-dihydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] 2-methylbut-2-enoate
CID 162941833
[(1R,2R,3R,4R,5R,6R)-6-[(3S,5S)-5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,3,5-trihydroxy-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
CID 162979033
[6-acetyloxy-3-chloro-2-hydroxy-5-[5-hydroxy-6-methoxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-methylcyclohexyl] 2-methylbut-2-enoate
CID 162869525
[(1R,2R,3R,4R,6S)-2-acetyloxy-4-chloro-6-[(3R,5R)-5-chloro-6-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-3-hydroxy-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate
CID 10674457
[(1R,2S,3S,4R,6R)-3-acetyloxy-4-[(3S,5S)-5,6-dihydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate
CID 162859358
[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
CID 102185374
[2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate
CID 162819279
[(1S,2R,3R,4S,6S)-3-acetyloxy-4-[(3R,5R)-3,6-dihydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate
CID 162844652
[(3S)-2-[(1S,4S,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162658271
1,3-dihydroxybutyl (E)-2-methylbut-2-enoate
CID 88666656
[(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate
CID 6375070
4-hydroxypentan-2-yl 2-methylbut-2-enoate
CID 91259423

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate (CID 122403918) is [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate is C=C(C(CC(O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C1O.
What is the InChIKey of [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The InChIKey is TVAKZTCDNGWGFN-IBWBZPRQSA-N. The full InChI is InChI=1S/C25H39ClO8/c1-9-13(3)22(29)33-17(12-19(27)24(6,7)31)15(5)16-11-18(26)25(8,32)21(20(16)28)34-23(30)14(4)10-2/h9-10,16-21,27-28,31-32H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18+,19?,20?,21+,25-/m1/s1.
What are the key properties of [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
[(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate has a molecular weight of 503.03 g/mol, XLogP of 2.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 122403918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).