[(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate

C28H42O9 — CID 177471907

IUPAC[(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
SMILESCC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@]1(C)CC[C@@H](O1)C(C)(C)/C=C/[C@H](C)C2=O
InChIInChI=1S/C28H42O9/c1-15-9-11-26(6,7)21-10-12-27(8,37-21)25(32)28(33)24(17(3)13-20(36-28)23(15)31)35-22(30)14-16(2)18(4)34-19(5)29/h9,11,14-15,17-18,20-21,24-25,32-33H,10,12-13H2,1-8H3/b11-9+,16-14+/t15-,17+,18+,20+,21+,24+,25-,27-,28-/m0/s1
InChIKeyBKJAMMLKHPCMJI-CLRWTKRISA-N
MW522.64 g/mol
LogP3.01
Rot. Bonds4

About [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate

[(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate (PubChem CID 177471907) has the molecular formula C28H42O9 and a molecular weight of 522.64 g/mol. Its IUPAC name is [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
PubChem CID177471907
Molecular FormulaC28H42O9
Molecular Weight522.64 g/mol
Exact Mass522.28
IUPAC Name[(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
SMILESCC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@]1(C)CC[C@@H](O1)C(C)(C)/C=C/[C@H](C)C2=O
InChIInChI=1S/C28H42O9/c1-15-9-11-26(6,7)21-10-12-27(8,37-21)25(32)28(33)24(17(3)13-20(36-28)23(15)31)35-22(30)14-16(2)18(4)34-19(5)29/h9,11,14-15,17-18,20-21,24-25,32-33H,10,12-13H2,1-8H3/b11-9+,16-14+/t15-,17+,18+,20+,21+,24+,25-,27-,28-/m0/s1
InChIKeyBKJAMMLKHPCMJI-CLRWTKRISA-N
XLogP3.01
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate with MolForge

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Related Compounds

[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate
CID 122179262
[(1R,2S,3R,6S,8Z,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate
CID 102216630
[(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate
CID 25053026
[(1R,2S,4R,5R,9S,10Z,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E)-3-methylpent-2-enoate
CID 162916722
[(1R,2R,3R,3aS,5S,7S,7aR)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-7-[(2R)-2-methyloxiran-2-yl]-2,3-bis(2-methylpropanoyloxy)-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] (E,4S)-4-acetyloxy-3-methylpent-2-enoate
CID 162867522
[(1S,3Z,3aS,4S,5R,6R,7R,7aS)-3-ethylidene-1,6-bis[[(2R)-2-methylbutanoyl]oxy]-4-[(2S)-2-methyloxiran-2-yl]-2-oxospiro[1,3a,4,5,6,7a-hexahydroindene-7,2'-oxirane]-5-yl] (E,4S)-4-acetyloxy-3-methylpent-2-enoate
CID 163186014
(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate
CID 162822194
[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
CID 23266101
[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate
CID 10776677
[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] acetate
CID 6441874
[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
CID 46212698
[(1S,4S,6S,10R,11S)-14-(1-acetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
CID 10070657

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate?
The IUPAC name of [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate (CID 177471907) is [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate.
What is the SMILES notation for [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate?
The canonical SMILES for [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate is CC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@]1(C)CC[C@@H](O1)C(C)(C)/C=C/[C@H](C)C2=O.
What is the InChIKey of [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate?
The InChIKey is BKJAMMLKHPCMJI-CLRWTKRISA-N. The full InChI is InChI=1S/C28H42O9/c1-15-9-11-26(6,7)21-10-12-27(8,37-21)25(32)28(33)24(17(3)13-20(36-28)23(15)31)35-22(30)14-16(2)18(4)34-19(5)29/h9,11,14-15,17-18,20-21,24-25,32-33H,10,12-13H2,1-8H3/b11-9+,16-14+/t15-,17+,18+,20+,21+,24+,25-,27-,28-/m0/s1.
What are the key properties of [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate?
[(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate has a molecular weight of 522.64 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate is sourced from PubChem (CID 177471907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).