[(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

C20H24O5 — CID 6543252

IUPAC[(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC=C(C)[C@@H](C1)[C@@H](c1ccc(OC(C)=O)cc1)OC2
InChIInChI=1S/C20H24O5/c1-13-8-9-20(11-23-14(2)21)10-18(13)19(24-12-20)16-4-6-17(7-5-16)25-15(3)22/h4-8,18-19H,9-12H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyMMBDAOJDOBHUNE-VAMGGRTRSA-N
MW344.41 g/mol
LogP3.59
Rot. Bonds4

About [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

[(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (PubChem CID 6543252) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
PubChem CID6543252
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC=C(C)[C@@H](C1)[C@@H](c1ccc(OC(C)=O)cc1)OC2
InChIInChI=1S/C20H24O5/c1-13-8-9-20(11-23-14(2)21)10-18(13)19(24-12-20)16-4-6-17(7-5-16)25-15(3)22/h4-8,18-19H,9-12H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyMMBDAOJDOBHUNE-VAMGGRTRSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 6985643
[(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 98221319
[(1R,4R,5R,8R,9S)-4-(4-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 99642716
[(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 928754
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
[(1S,4S,5S,8R)-4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 6542382
[(1S,4R,5R,8R,9R)-4-(4-acetyloxy-3-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7078972
[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate
CID 929288
[(1R,4S,5S,8R,9S)-4-(2-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7076130
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
(4-cyclopentylphenyl) ethyl carbonate
CID 152547473

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The IUPAC name of [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (CID 6543252) is [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is CC(=O)OC[C@@]12CC=C(C)[C@@H](C1)[C@@H](c1ccc(OC(C)=O)cc1)OC2.
What is the InChIKey of [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The InChIKey is MMBDAOJDOBHUNE-VAMGGRTRSA-N. The full InChI is InChI=1S/C20H24O5/c1-13-8-9-20(11-23-14(2)21)10-18(13)19(24-12-20)16-4-6-17(7-5-16)25-15(3)22/h4-8,18-19H,9-12H2,1-3H3/t18-,19-,20-/m1/s1.
What are the key properties of [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
[(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate has a molecular weight of 344.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-4-(4-acetyloxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is sourced from PubChem (CID 6543252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).