[(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate

C28H42O9 — CID 122179266

IUPAC[(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
SMILESCC(=O)O[C@H](C)/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/C28H42O9/c1-15-9-11-27(6,7)21-10-12-28(8,37-21)26(34)24(33)25(17(3)13-20(30)23(15)32)36-22(31)14-16(2)18(4)35-19(5)29/h9,11,14-15,17-18,20-21,25-26,30,34H,10,12-13H2,1-8H3/b11-9+,16-14+/t15-,17+,18+,20?,21-,25+,26+,28+/m0/s1
InChIKeyLVUYCISLNYNHLM-UQQPGFJUSA-N
MW522.64 g/mol
LogP2.85
Rot. Bonds4

About [(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate

[(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate (PubChem CID 122179266) has the molecular formula C28H42O9 and a molecular weight of 522.64 g/mol. Its IUPAC name is [(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
PubChem CID122179266
Molecular FormulaC28H42O9
Molecular Weight522.64 g/mol
Exact Mass522.28
IUPAC Name[(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
SMILESCC(=O)O[C@H](C)/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/C28H42O9/c1-15-9-11-27(6,7)21-10-12-28(8,37-21)26(34)24(33)25(17(3)13-20(30)23(15)32)36-22(31)14-16(2)18(4)35-19(5)29/h9,11,14-15,17-18,20-21,25-26,30,34H,10,12-13H2,1-8H3/b11-9+,16-14+/t15-,17+,18+,20?,21-,25+,26+,28+/m0/s1
InChIKeyLVUYCISLNYNHLM-UQQPGFJUSA-N
XLogP2.85
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.85
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,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate?
The IUPAC name of [(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate (CID 122179266) is [(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate.
What is the SMILES notation for [(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate?
The canonical SMILES for [(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate is CC(=O)O[C@H](C)/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,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate?
The InChIKey is LVUYCISLNYNHLM-UQQPGFJUSA-N. The full InChI is InChI=1S/C28H42O9/c1-15-9-11-27(6,7)21-10-12-28(8,37-21)26(34)24(33)25(17(3)13-20(30)23(15)32)36-22(31)14-16(2)18(4)35-19(5)29/h9,11,14-15,17-18,20-21,25-26,30,34H,10,12-13H2,1-8H3/b11-9+,16-14+/t15-,17+,18+,20?,21-,25+,26+,28+/m0/s1.
What are the key properties of [(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate?
[(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate has a molecular weight of 522.64 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate is sourced from PubChem (CID 122179266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).