[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate

C26H34O5 — CID 14805984

IUPAC[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)C(C)(C)O3
InChIInChI=1S/C26H34O5/c1-17-11-13-21(29-18(2)27)25(5)22(15-20-16-26(17,25)31-24(20,3)4)30-23(28)14-12-19-9-7-6-8-10-19/h6-10,12,14,17,20-22H,11,13,15-16H2,1-5H3/b14-12+/t17-,20-,21+,22+,25+,26+/m1/s1
InChIKeyDQWLBHRONRCNFM-FAIVHPIASA-N
MW426.55 g/mol
LogP4.94
Rot. Bonds4

About [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate

[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate (PubChem CID 14805984) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID14805984
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)C(C)(C)O3
InChIInChI=1S/C26H34O5/c1-17-11-13-21(29-18(2)27)25(5)22(15-20-16-26(17,25)31-24(20,3)4)30-23(28)14-12-19-9-7-6-8-10-19/h6-10,12,14,17,20-22H,11,13,15-16H2,1-5H3/b14-12+/t17-,20-,21+,22+,25+,26+/m1/s1
InChIKeyDQWLBHRONRCNFM-FAIVHPIASA-N
XLogP4.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate (CID 14805984) is [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)C(C)(C)O3.
What is the InChIKey of [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is DQWLBHRONRCNFM-FAIVHPIASA-N. The full InChI is InChI=1S/C26H34O5/c1-17-11-13-21(29-18(2)27)25(5)22(15-20-16-26(17,25)31-24(20,3)4)30-23(28)14-12-19-9-7-6-8-10-19/h6-10,12,14,17,20-22H,11,13,15-16H2,1-5H3/b14-12+/t17-,20-,21+,22+,25+,26+/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate?
[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 426.55 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 14805984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).