[(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate

C24H32O5 — CID 163014773

IUPAC[(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](O)[C@@]23C[C@@H](C[C@H](OC=Cc4ccccc4)[C@]12C)C(C)(C)O3
InChIInChI=1S/C24H32O5/c1-16(25)28-20-11-10-19(26)24-15-18(22(2,3)29-24)14-21(23(20,24)4)27-13-12-17-8-6-5-7-9-17/h5-9,12-13,18-21,26H,10-11,14-15H2,1-4H3/t18-,19-,20+,21+,23+,24+/m1/s1
InChIKeyYHIPIHWCMHCVMP-XCUVIRGDSA-N
MW400.52 g/mol
LogP4.09
Rot. Bonds4

About [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate

[(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate (PubChem CID 163014773) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
PubChem CID163014773
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](O)[C@@]23C[C@@H](C[C@H](OC=Cc4ccccc4)[C@]12C)C(C)(C)O3
InChIInChI=1S/C24H32O5/c1-16(25)28-20-11-10-19(26)24-15-18(22(2,3)29-24)14-21(23(20,24)4)27-13-12-17-8-6-5-7-9-17/h5-9,12-13,18-21,26H,10-11,14-15H2,1-4H3/t18-,19-,20+,21+,23+,24+/m1/s1
InChIKeyYHIPIHWCMHCVMP-XCUVIRGDSA-N
XLogP4.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate?
The IUPAC name of [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate (CID 163014773) is [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate?
The canonical SMILES for [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate is CC(=O)O[C@H]1CC[C@@H](O)[C@@]23C[C@@H](C[C@H](OC=Cc4ccccc4)[C@]12C)C(C)(C)O3.
What is the InChIKey of [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate?
The InChIKey is YHIPIHWCMHCVMP-XCUVIRGDSA-N. The full InChI is InChI=1S/C24H32O5/c1-16(25)28-20-11-10-19(26)24-15-18(22(2,3)29-24)14-21(23(20,24)4)27-13-12-17-8-6-5-7-9-17/h5-9,12-13,18-21,26H,10-11,14-15H2,1-4H3/t18-,19-,20+,21+,23+,24+/m1/s1.
What are the key properties of [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate?
[(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate has a molecular weight of 400.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6R,7S,9R)-2-hydroxy-6,10,10-trimethyl-7-(2-phenylethenoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate is sourced from PubChem (CID 163014773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).