[(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

C27H40Cl2O8 — CID 10674457

IUPAC[(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
SMILESC=C([C@@H](C[C@@H](Cl)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H](Cl)[C@](C)(O)[C@H](OC(C)=O)C1OC(=O)/C(C)=C\C
InChIInChI=1S/C27H40Cl2O8/c1-10-14(3)24(31)36-19(13-20(28)26(7,8)33)16(5)18-12-21(29)27(9,34)23(35-17(6)30)22(18)37-25(32)15(4)11-2/h10-11,18-23,33-34H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t18-,19+,20+,21+,22?,23+,27-/m0/s1
InChIKeyROPABYFOKXHWBR-XNNTVAKSSA-N
MW563.52 g/mol
LogP4.38
Rot. Bonds10

About [(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

[(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 (PubChem CID 10674457) has the molecular formula C27H40Cl2O8 and a molecular weight of 563.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10674457
Molecular FormulaC27H40Cl2O8
Molecular Weight563.52 g/mol
Exact Mass562.21
IUPAC Name[(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
SMILESC=C([C@@H](C[C@@H](Cl)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H](Cl)[C@](C)(O)[C@H](OC(C)=O)C1OC(=O)/C(C)=C\C
InChIInChI=1S/C27H40Cl2O8/c1-10-14(3)24(31)36-19(13-20(28)26(7,8)33)16(5)18-12-21(29)27(9,34)23(35-17(6)30)22(18)37-25(32)15(4)11-2/h10-11,18-23,33-34H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t18-,19+,20+,21+,22?,23+,27-/m0/s1
InChIKeyROPABYFOKXHWBR-XNNTVAKSSA-N
XLogP4.38
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Launch Full Analysis

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
[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
[(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
[(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
[(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
[(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
[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162949645
[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,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
[(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-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C([C@@H](C[C@@H](Cl)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H](Cl)[C@](C)(O)[C@H](OC(C)=O)C1OC(=O)/C(C)=C\C.
What is the InChIKey of [(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?
The InChIKey is ROPABYFOKXHWBR-XNNTVAKSSA-N. The full InChI is InChI=1S/C27H40Cl2O8/c1-10-14(3)24(31)36-19(13-20(28)26(7,8)33)16(5)18-12-21(29)27(9,34)23(35-17(6)30)22(18)37-25(32)15(4)11-2/h10-11,18-23,33-34H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t18-,19+,20+,21+,22?,23+,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 563.52 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10674457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).