[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate

C21H28O8 — CID 11711225

IUPAC[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C12
InChIInChI=1S/C21H28O8/c1-10(2)19(24)27-15-8-11(3)14(26-12(4)23)6-7-21(5)18(29-21)17-16(15)13(9-22)20(25)28-17/h11,14-15,17-18,22H,1,6-9H2,2-5H3/t11-,14-,15-,17-,18+,21+/m0/s1
InChIKeyPHZVXWDOWQSRIQ-IFTCQUJZSA-N
MW408.45 g/mol
LogP1.60
Rot. Bonds4

About [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate

[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate (PubChem CID 11711225) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
PubChem CID11711225
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C12
InChIInChI=1S/C21H28O8/c1-10(2)19(24)27-15-8-11(3)14(26-12(4)23)6-7-21(5)18(29-21)17-16(15)13(9-22)20(25)28-17/h11,14-15,17-18,22H,1,6-9H2,2-5H3/t11-,14-,15-,17-,18+,21+/m0/s1
InChIKeyPHZVXWDOWQSRIQ-IFTCQUJZSA-N
XLogP1.60
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate (CID 11711225) is [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C12.
What is the InChIKey of [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate?
The InChIKey is PHZVXWDOWQSRIQ-IFTCQUJZSA-N. The full InChI is InChI=1S/C21H28O8/c1-10(2)19(24)27-15-8-11(3)14(26-12(4)23)6-7-21(5)18(29-21)17-16(15)13(9-22)20(25)28-17/h11,14-15,17-18,22H,1,6-9H2,2-5H3/t11-,14-,15-,17-,18+,21+/m0/s1.
What are the key properties of [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate?
[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 11711225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).