[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate

C31H42O7 — CID 163194092

IUPAC[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3
InChIInChI=1S/C31H42O7/c1-8-19(2)28(34)36-24-16-20(3)31-18-23(29(5,6)38-31)17-25(30(31,7)27(24)35-21(4)32)37-26(33)15-14-22-12-10-9-11-13-22/h9-15,19-20,23-25,27H,8,16-18H2,1-7H3/b15-14+/t19-,20-,23-,24+,25+,27+,30-,31+/m1/s1
InChIKeyNVFCLOIFOWKEPZ-KQVVARBWSA-N
MW526.67 g/mol
LogP5.50
Rot. Bonds7

About [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate

[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate (PubChem CID 163194092) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate
PubChem CID163194092
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3
InChIInChI=1S/C31H42O7/c1-8-19(2)28(34)36-24-16-20(3)31-18-23(29(5,6)38-31)17-25(30(31,7)27(24)35-21(4)32)37-26(33)15-14-22-12-10-9-11-13-22/h9-15,19-20,23-25,27H,8,16-18H2,1-7H3/b15-14+/t19-,20-,23-,24+,25+,27+,30-,31+/m1/s1
InChIKeyNVFCLOIFOWKEPZ-KQVVARBWSA-N
XLogP5.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate (CID 163194092) is [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3.
What is the InChIKey of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate?
The InChIKey is NVFCLOIFOWKEPZ-KQVVARBWSA-N. The full InChI is InChI=1S/C31H42O7/c1-8-19(2)28(34)36-24-16-20(3)31-18-23(29(5,6)38-31)17-25(30(31,7)27(24)35-21(4)32)37-26(33)15-14-22-12-10-9-11-13-22/h9-15,19-20,23-25,27H,8,16-18H2,1-7H3/b15-14+/t19-,20-,23-,24+,25+,27+,30-,31+/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate?
[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate has a molecular weight of 526.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163194092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).