[(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

C26H40O7 — CID 162916722

IUPAC[(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
SMILESCC/C(C)=C/C(=O)O[C@H]1C(=O)[C@@H](O)[C@@]2(C)CC[C@H](O2)C(C)(C)/C=C\[C@H](C)C(=O)C(O)C[C@H]1C
InChIInChI=1S/C26H40O7/c1-8-15(2)13-20(28)32-23-17(4)14-18(27)21(29)16(3)9-11-25(5,6)19-10-12-26(7,33-19)24(31)22(23)30/h9,11,13,16-19,23-24,27,31H,8,10,12,14H2,1-7H3/b11-9-,15-13+/t16-,17+,18?,19-,23+,24+,26+/m0/s1
InChIKeyQYBXOOVCAISOJS-AMRCUPDFSA-N
MW464.60 g/mol
LogP3.31
Rot. Bonds3

About [(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

[(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 (PubChem CID 162916722) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162916722
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name[(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
SMILESCC/C(C)=C/C(=O)O[C@H]1C(=O)[C@@H](O)[C@@]2(C)CC[C@H](O2)C(C)(C)/C=C\[C@H](C)C(=O)C(O)C[C@H]1C
InChIInChI=1S/C26H40O7/c1-8-15(2)13-20(28)32-23-17(4)14-18(27)21(29)16(3)9-11-25(5,6)19-10-12-26(7,33-19)24(31)22(23)30/h9,11,13,16-19,23-24,27,31H,8,10,12,14H2,1-7H3/b11-9-,15-13+/t16-,17+,18?,19-,23+,24+,26+/m0/s1
InChIKeyQYBXOOVCAISOJS-AMRCUPDFSA-N
XLogP3.31
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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,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,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
(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 3-methylpent-2-enoate
CID 162921984
(4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl) 3-methylpent-2-enoate
CID 163043544
(4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate
CID 162927242
[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate
CID 163185398
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate
CID 163049960
[2,2,4-trimethyl-6-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] (E)-3-methylpent-2-enoate
CID 59954560
[1-ethylidene-3,6-bis(2-methylbutanoyloxy)-4-methylidene-7-(2-methyloxiran-2-yl)-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] 3-methylpent-2-enoate
CID 162936412
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-methylpent-2-enoate
CID 163185401

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC/C(C)=C/C(=O)O[C@H]1C(=O)[C@@H](O)[C@@]2(C)CC[C@H](O2)C(C)(C)/C=C\[C@H](C)C(=O)C(O)C[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is QYBXOOVCAISOJS-AMRCUPDFSA-N. The full InChI is InChI=1S/C26H40O7/c1-8-15(2)13-20(28)32-23-17(4)14-18(27)21(29)16(3)9-11-25(5,6)19-10-12-26(7,33-19)24(31)22(23)30/h9,11,13,16-19,23-24,27,31H,8,10,12,14H2,1-7H3/b11-9-,15-13+/t16-,17+,18?,19-,23+,24+,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 464.60 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162916722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).