(3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid

C22H32O8 — CID 162954527

IUPAC(3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)CC(C(=O)O)=C[C@H]1OC(=O)CCCCC(C)C
InChIInChI=1S/C22H32O8/c1-6-14(4)22(27)30-20-17(28-15(5)23)11-16(21(25)26)12-18(20)29-19(24)10-8-7-9-13(2)3/h6,12-13,17-18,20H,7-11H2,1-5H3,(H,25,26)/b14-6+/t17-,18+,20+/m0/s1
InChIKeyRDYSWCHNPYLMIQ-UTPBTOHWSA-N
MW424.49 g/mol
LogP3.34
Rot. Bonds10

About (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid

(3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid (PubChem CID 162954527) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid
PubChem CID162954527
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name(3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)CC(C(=O)O)=C[C@H]1OC(=O)CCCCC(C)C
InChIInChI=1S/C22H32O8/c1-6-14(4)22(27)30-20-17(28-15(5)23)11-16(21(25)26)12-18(20)29-19(24)10-8-7-9-13(2)3/h6,12-13,17-18,20H,7-11H2,1-5H3,(H,25,26)/b14-6+/t17-,18+,20+/m0/s1
InChIKeyRDYSWCHNPYLMIQ-UTPBTOHWSA-N
XLogP3.34
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate
CID 59223074
propan-2-yl 6-methylheptanoate
CID 23338189
[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
CID 138576057
2-acetyloxyethyl 6-methylheptanoate
CID 175452078
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
acetic acid;ethenyl 18-methylnonadecanoate
CID 174796049
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
methyl 21-methyldocosanoate
CID 14178788
amino 6-methylheptanoate
CID 54422100
[2-(4-methylpentanoyloxy)cyclohexyl] 4-methylpentanoate
CID 24959020
2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
CID 159416613

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid (CID 162954527) is (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid is C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)CC(C(=O)O)=C[C@H]1OC(=O)CCCCC(C)C.
What is the InChIKey of (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid?
The InChIKey is RDYSWCHNPYLMIQ-UTPBTOHWSA-N. The full InChI is InChI=1S/C22H32O8/c1-6-14(4)22(27)30-20-17(28-15(5)23)11-16(21(25)26)12-18(20)29-19(24)10-8-7-9-13(2)3/h6,12-13,17-18,20H,7-11H2,1-5H3,(H,25,26)/b14-6+/t17-,18+,20+/m0/s1.
What are the key properties of (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid has a molecular weight of 424.49 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 162954527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).