[(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

C28H38O7 — CID 177429971

IUPAC[(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
SMILESC=C(C)C1/C=C\[C@H](C)C(=O)[C@]23C[C@@H](C)[C@@H](OC(C)=O)[C@@]2(/C=C(\C)[C@H](OC(=O)/C(C)=C\C)C1OC)O3
InChIInChI=1S/C28H38O7/c1-10-16(4)26(31)34-22-18(6)13-28-25(33-20(8)29)19(7)14-27(28,35-28)24(30)17(5)11-12-21(15(2)3)23(22)32-9/h10-13,17,19,21-23,25H,2,14H2,1,3-9H3/b12-11-,16-10-,18-13+/t17-,19+,21?,22-,23?,25+,27+,28+/m0/s1
InChIKeyOPARQFUIZRQPCQ-QRJJWWRYSA-N
MW486.61 g/mol
LogP4.27
Rot. Bonds5

About [(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

[(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 (PubChem CID 177429971) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177429971
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name[(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
SMILESC=C(C)C1/C=C\[C@H](C)C(=O)[C@]23C[C@@H](C)[C@@H](OC(C)=O)[C@@]2(/C=C(\C)[C@H](OC(=O)/C(C)=C\C)C1OC)O3
InChIInChI=1S/C28H38O7/c1-10-16(4)26(31)34-22-18(6)13-28-25(33-20(8)29)19(7)14-27(28,35-28)24(30)17(5)11-12-21(15(2)3)23(22)32-9/h10-13,17,19,21-23,25H,2,14H2,1,3-9H3/b12-11-,16-10-,18-13+/t17-,19+,21?,22-,23?,25+,27+,28+/m0/s1
InChIKeyOPARQFUIZRQPCQ-QRJJWWRYSA-N
XLogP4.27
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(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 with MolForge

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Related Compounds

[(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
[(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,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
[(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
[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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)C1/C=C\[C@H](C)C(=O)[C@]23C[C@@H](C)[C@@H](OC(C)=O)[C@@]2(/C=C(\C)[C@H](OC(=O)/C(C)=C\C)C1OC)O3.
What is the InChIKey of [(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?
The InChIKey is OPARQFUIZRQPCQ-QRJJWWRYSA-N. The full InChI is InChI=1S/C28H38O7/c1-10-16(4)26(31)34-22-18(6)13-28-25(33-20(8)29)19(7)14-27(28,35-28)24(30)17(5)11-12-21(15(2)3)23(22)32-9/h10-13,17,19,21-23,25H,2,14H2,1,3-9H3/b12-11-,16-10-,18-13+/t17-,19+,21?,22-,23?,25+,27+,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177429971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).