[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate

C27H42O7 — CID 46850519

IUPAC[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)C(C)C(C)OC(C)=O)[C@H]1C(C)C
InChIInChI=1S/C27H42O7/c1-10-17(5)25(29)32-21-14-16(4)12-11-13-27(9)24(34-27)23(22(21)15(2)3)33-26(30)18(6)19(7)31-20(8)28/h10,12,15,18-19,21-24H,11,13-14H2,1-9H3/b16-12+,17-10+/t18?,19?,21-,22+,23+,24-,27-/m1/s1
InChIKeyNAAYGGKVCGAQLJ-RUXUSZOMSA-N
MW478.63 g/mol
LogP4.92
Rot. Bonds7

About [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate

[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate (PubChem CID 46850519) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate
PubChem CID46850519
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)C(C)C(C)OC(C)=O)[C@H]1C(C)C
InChIInChI=1S/C27H42O7/c1-10-17(5)25(29)32-21-14-16(4)12-11-13-27(9)24(34-27)23(22(21)15(2)3)33-26(30)18(6)19(7)31-20(8)28/h10,12,15,18-19,21-24H,11,13-14H2,1-9H3/b16-12+,17-10+/t18?,19?,21-,22+,23+,24-,27-/m1/s1
InChIKeyNAAYGGKVCGAQLJ-RUXUSZOMSA-N
XLogP4.92
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate with MolForge

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Related Compounds

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Elephantopin
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CID 44369610
[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
CID 11222133
Elephantoin
CID 73409
Glaucolide K
CID 11719358
Rustaiyan A
CID 324967
Elephantin
CID 442205
[(1R,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate
CID 162673397
[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate
CID 162676948
Glaucolide L
CID 11711225
11-Oxabicyclo(8.1.0)undec-6-ene-2,4-diol, 6,10-dimethyl-3-(1-methylethyl)-, diacetate, (1S,2R,3R,4S,6E,10S)-
CID 13559439

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate?
The IUPAC name of [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate (CID 46850519) is [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate.
What is the SMILES notation for [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate?
The canonical SMILES for [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate is C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)C(C)C(C)OC(C)=O)[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate?
The InChIKey is NAAYGGKVCGAQLJ-RUXUSZOMSA-N. The full InChI is InChI=1S/C27H42O7/c1-10-17(5)25(29)32-21-14-16(4)12-11-13-27(9)24(34-27)23(22(21)15(2)3)33-26(30)18(6)19(7)31-20(8)28/h10,12,15,18-19,21-24H,11,13-14H2,1-9H3/b16-12+,17-10+/t18?,19?,21-,22+,23+,24-,27-/m1/s1.
What are the key properties of [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate?
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate has a molecular weight of 478.63 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-acetyloxy-2-methylbutanoate is sourced from PubChem (CID 46850519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).