(14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate

C22H26O9 — CID 163040447

IUPAC(14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(C)(O)C(C)OC(C)=O)CC1C(=O)OC3C=C(C)C2C31
InChIInChI=1S/C22H26O9/c1-8-6-13-17-12(20(25)29-13)7-14(16-9(2)19(24)31-18(16)15(8)17)30-21(26)22(5,27)10(3)28-11(4)23/h6,10,12-18,27H,2,7H2,1,3-5H3
InChIKeyYRBJVYDMJRCQJB-UHFFFAOYSA-N
MW434.44 g/mol
LogP0.84
Rot. Bonds4

About (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate

(14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate (PubChem CID 163040447) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name(14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
PubChem CID163040447
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name(14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(C)(O)C(C)OC(C)=O)CC1C(=O)OC3C=C(C)C2C31
InChIInChI=1S/C22H26O9/c1-8-6-13-17-12(20(25)29-13)7-14(16-9(2)19(24)31-18(16)15(8)17)30-21(26)22(5,27)10(3)28-11(4)23/h6,10,12-18,27H,2,7H2,1,3-5H3
InChIKeyYRBJVYDMJRCQJB-UHFFFAOYSA-N
XLogP0.84
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 163103472
methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
CID 162932695
(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
CID 155908206
[(3aR,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
CID 162978480
[(3aR,4R,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
CID 162978479
[(3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 14137176
4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163092783
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 163007841
[(3aS,4R,5R,6S,6aS,7R,9aR,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 15720098
(6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
CID 85134494
[(3aR,4R,6E,9R,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 5317285
[(3aR,4R,6Z,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 90473455

Frequently Asked Questions

What is the IUPAC name of (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate?
The IUPAC name of (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate (CID 163040447) is (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate?
The canonical SMILES for (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate is C=C1C(=O)OC2C1C(OC(=O)C(C)(O)C(C)OC(C)=O)CC1C(=O)OC3C=C(C)C2C31.
What is the InChIKey of (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate?
The InChIKey is YRBJVYDMJRCQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O9/c1-8-6-13-17-12(20(25)29-13)7-14(16-9(2)19(24)31-18(16)15(8)17)30-21(26)22(5,27)10(3)28-11(4)23/h6,10,12-18,27H,2,7H2,1,3-5H3.
What are the key properties of (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate?
(14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate has a molecular weight of 434.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 163040447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).