[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate

C22H30O9 — CID 14021439

IUPAC[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](OC(C)=O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C22H30O9/c1-7-9(2)18(24)29-12-8-20(5,26)22-15(14-13(12)10(3)19(25)30-14)21(6,27)16(17(22)31-22)28-11(4)23/h7,10,12-17,26-27H,8H2,1-6H3/b9-7-/t10-,12-,13+,14-,15-,16-,17+,20+,21-,22-/m0/s1
InChIKeyKGJXPQCLJJWERC-RNRHJGKRSA-N
MW438.47 g/mol
LogP0.65
Rot. Bonds3

About [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate

[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 14021439) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID14021439
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](OC(C)=O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C22H30O9/c1-7-9(2)18(24)29-12-8-20(5,26)22-15(14-13(12)10(3)19(25)30-14)21(6,27)16(17(22)31-22)28-11(4)23/h7,10,12-17,26-27H,8H2,1-6H3/b9-7-/t10-,12-,13+,14-,15-,16-,17+,20+,21-,22-/m0/s1
InChIKeyKGJXPQCLJJWERC-RNRHJGKRSA-N
XLogP0.65
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

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Eupatoroxin
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CID 122181865
[(1R,2R,3R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (E)-2-methylbut-2-enoate
CID 145952276
[(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145953338
[(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (E)-2-methylbut-2-enoate
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[(1R,2R,3R,5S,9S,10S,11S,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145960558
[(1R,2R,3R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145962499

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate (CID 14021439) is [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](OC(C)=O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21.
What is the InChIKey of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is KGJXPQCLJJWERC-RNRHJGKRSA-N. The full InChI is InChI=1S/C22H30O9/c1-7-9(2)18(24)29-12-8-20(5,26)22-15(14-13(12)10(3)19(25)30-14)21(6,27)16(17(22)31-22)28-11(4)23/h7,10,12-17,26-27H,8H2,1-6H3/b9-7-/t10-,12-,13+,14-,15-,16-,17+,20+,21-,22-/m0/s1.
What are the key properties of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate?
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 438.47 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 14021439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).