[(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate

C28H40O8 — CID 177401807

IUPAC[(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)/C=C\C(C(C)(C)O)C1OC
InChIInChI=1S/C28H40O8/c1-10-15(2)25(31)35-21-17(4)13-28-24(34-19(6)29)18(5)14-27(28,36-28)23(30)16(3)11-12-20(22(21)33-9)26(7,8)32/h10-13,16,18,20-22,24,32H,14H2,1-9H3/b12-11-,15-10-,17-13+/t16-,18+,20?,21-,22?,24+,27+,28+/m1/s1
InChIKeyRAIAAHODDGFVPW-CWMYNYLWSA-N
MW504.62 g/mol
LogP3.47
Rot. Bonds5

About [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate

[(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 177401807) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID177401807
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name[(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)/C=C\C(C(C)(C)O)C1OC
InChIInChI=1S/C28H40O8/c1-10-15(2)25(31)35-21-17(4)13-28-24(34-19(6)29)18(5)14-27(28,36-28)23(30)16(3)11-12-20(22(21)33-9)26(7,8)32/h10-13,16,18,20-22,24,32H,14H2,1-9H3/b12-11-,15-10-,17-13+/t16-,18+,20?,21-,22?,24+,27+,28+/m1/s1
InChIKeyRAIAAHODDGFVPW-CWMYNYLWSA-N
XLogP3.47
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2E,4S,7Z,9S,11S,13R,14R)-14-acetyloxy-5-methoxy-3,9,13-trimethyl-10-oxo-6-prop-1-en-2-yl-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate
CID 177429971
[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
CID 163031220
[4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-13-(2-methylbut-2-enoyloxy)-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbut-2-enoate
CID 74941717
[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate
CID 162891920
[(1R,3R,4R,5R,7S,8S,9R,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-13-(2-methylbut-2-enoyloxy)-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 162851054
[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 163185748
[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
CID 23255566
[4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 162982842
(4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate
CID 74941768
2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid
CID 57363316
[(10Z)-8,9,13-triacetyloxy-2-hydroxy-3,6,6,10,14-pentamethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] acetate
CID 21159768
[(1R,3R,4R,5R,7S,9R,10E,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 177486214

Frequently Asked Questions

What is the IUPAC name of [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate (CID 177401807) is [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)/C=C\C(C(C)(C)O)C1OC.
What is the InChIKey of [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is RAIAAHODDGFVPW-CWMYNYLWSA-N. The full InChI is InChI=1S/C28H40O8/c1-10-15(2)25(31)35-21-17(4)13-28-24(34-19(6)29)18(5)14-27(28,36-28)23(30)16(3)11-12-20(22(21)33-9)26(7,8)32/h10-13,16,18,20-22,24,32H,14H2,1-9H3/b12-11-,15-10-,17-13+/t16-,18+,20?,21-,22?,24+,27+,28+/m1/s1.
What are the key properties of [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate?
[(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 504.62 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 177401807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).