[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate

C27H38O8 — CID 162949645

IUPAC[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1C[C@@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C27H38O8/c1-10-15(5)24(29)32-19-13-21-27(9,35-21)23(31-17(7)28)22(33-25(30)16(6)11-2)18(14(3)4)12-20-26(19,8)34-20/h10-11,18-23H,3,12-13H2,1-2,4-9H3/b15-10-,16-11-/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1
InChIKeyWTJWCHPBMJTWPD-DBFVQSJYSA-N
MW490.59 g/mol
LogP3.98
Rot. Bonds6

About [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate

[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162949645) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID162949645
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1C[C@@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C27H38O8/c1-10-15(5)24(29)32-19-13-21-27(9,35-21)23(31-17(7)28)22(33-25(30)16(6)11-2)18(14(3)4)12-20-26(19,8)34-20/h10-11,18-23H,3,12-13H2,1-2,4-9H3/b15-10-,16-11-/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1
InChIKeyWTJWCHPBMJTWPD-DBFVQSJYSA-N
XLogP3.98
TPSA103.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
[(1S,2R,3R,4S,6S)-3-acetyloxy-4-[(3R,5R)-3,6-dihydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate
CID 162844652
[(1R,2S,3S,4R,6R)-3-acetyloxy-4-[(3S,5S)-5,6-dihydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate
CID 162859358
[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
CID 23268321
(4,4a-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-yl) 2-methylbut-2-enoate
CID 163010320
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
CID 102203536
[(3S)-2-[(1S,4S,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162658271
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
[(1S,2R,3R,4aS,5R,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 163007684
[(1R,2R,3R,4R,6S)-2-acetyloxy-4-chloro-6-[(3R,5R)-5-chloro-6-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-3-hydroxy-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate
CID 10674457
[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
CID 102185374

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate (CID 162949645) is [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate is C=C(C)[C@H]1C[C@@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C.
What is the InChIKey of [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is WTJWCHPBMJTWPD-DBFVQSJYSA-N. The full InChI is InChI=1S/C27H38O8/c1-10-15(5)24(29)32-19-13-21-27(9,35-21)23(31-17(7)28)22(33-25(30)16(6)11-2)18(14(3)4)12-20-26(19,8)34-20/h10-11,18-23H,3,12-13H2,1-2,4-9H3/b15-10-,16-11-/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1.
What are the key properties of [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate?
[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 490.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162949645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).