[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

C28H43ClO9 — CID 162869525

IUPAC[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
SMILESC=C(C(CC(O)C(C)(C)OC)OC(=O)C(C)=CC)C1CC(Cl)C(C)(O)C(OC(=O)C(C)=CC)C1OC(C)=O
InChIInChI=1S/C28H43ClO9/c1-11-15(3)25(32)37-20(14-22(31)27(7,8)35-10)17(5)19-13-21(29)28(9,34)24(23(19)36-18(6)30)38-26(33)16(4)12-2/h11-12,19-24,31,34H,5,13-14H2,1-4,6-10H3
InChIKeyZHZZASGVNRBIRD-UHFFFAOYSA-N
MW559.10 g/mol
LogP3.78
Rot. Bonds11

About [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

[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 (PubChem CID 162869525) has the molecular formula C28H43ClO9 and a molecular weight of 559.10 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162869525
Molecular FormulaC28H43ClO9
Molecular Weight559.10 g/mol
Exact Mass558.26
IUPAC Name[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
SMILESC=C(C(CC(O)C(C)(C)OC)OC(=O)C(C)=CC)C1CC(Cl)C(C)(O)C(OC(=O)C(C)=CC)C1OC(C)=O
InChIInChI=1S/C28H43ClO9/c1-11-15(3)25(32)37-20(14-22(31)27(7,8)35-10)17(5)19-13-21(29)28(9,34)24(23(19)36-18(6)30)38-26(33)16(4)12-2/h11-12,19-24,31,34H,5,13-14H2,1-4,6-10H3
InChIKeyZHZZASGVNRBIRD-UHFFFAOYSA-N
XLogP3.78
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.10
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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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,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
[(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
[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
[(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,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
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
[(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-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C(CC(O)C(C)(C)OC)OC(=O)C(C)=CC)C1CC(Cl)C(C)(O)C(OC(=O)C(C)=CC)C1OC(C)=O.
What is the InChIKey of [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?
The InChIKey is ZHZZASGVNRBIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClO9/c1-11-15(3)25(32)37-20(14-22(31)27(7,8)35-10)17(5)19-13-21(29)28(9,34)24(23(19)36-18(6)30)38-26(33)16(4)12-2/h11-12,19-24,31,34H,5,13-14H2,1-4,6-10H3.
What are the key properties of [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?
[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 has a molecular weight of 559.10 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162869525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).