[(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate

C24H32O5 — CID 11874093

IUPAC[(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate
SMILESCCC(=O)OC[C@@]12CO[C@H](c3ccccc3OC(=O)CC)[C@@H](C(C)=C[C@H]1C)[C@H]2C
InChIInChI=1S/C24H32O5/c1-6-20(25)27-13-24-14-28-23(22(17(24)5)15(3)12-16(24)4)18-10-8-9-11-19(18)29-21(26)7-2/h8-12,16-17,22-23H,6-7,13-14H2,1-5H3/t16-,17-,22+,23-,24-/m1/s1
InChIKeySILOCWNFXQCZOK-CVEYUPAISA-N
MW400.52 g/mol
LogP4.86
Rot. Bonds6

About [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate

[(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate (PubChem CID 11874093) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate.

Molecular Properties

Compound Name[(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate
PubChem CID11874093
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate
SMILESCCC(=O)OC[C@@]12CO[C@H](c3ccccc3OC(=O)CC)[C@@H](C(C)=C[C@H]1C)[C@H]2C
InChIInChI=1S/C24H32O5/c1-6-20(25)27-13-24-14-28-23(22(17(24)5)15(3)12-16(24)4)18-10-8-9-11-19(18)29-21(26)7-2/h8-12,16-17,22-23H,6-7,13-14H2,1-5H3/t16-,17-,22+,23-,24-/m1/s1
InChIKeySILOCWNFXQCZOK-CVEYUPAISA-N
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.86
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,5S,8R,9S)-4-(2-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7076130
[2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate
CID 99734816
[(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
[(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7077121
[(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
CID 98462885
2-[(1R,2S,5R,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 929054
2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 98047671
2-[(1S,2R,5R,6S,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124719168
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 50897958
[(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
[(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 98135123
[(1S,4S,5R,8S,9R)-6,8,9-trimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7078227

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate?
The IUPAC name of [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate (CID 11874093) is [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate.
What is the SMILES notation for [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate?
The canonical SMILES for [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate is CCC(=O)OC[C@@]12CO[C@H](c3ccccc3OC(=O)CC)[C@@H](C(C)=C[C@H]1C)[C@H]2C.
What is the InChIKey of [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate?
The InChIKey is SILOCWNFXQCZOK-CVEYUPAISA-N. The full InChI is InChI=1S/C24H32O5/c1-6-20(25)27-13-24-14-28-23(22(17(24)5)15(3)12-16(24)4)18-10-8-9-11-19(18)29-21(26)7-2/h8-12,16-17,22-23H,6-7,13-14H2,1-5H3/t16-,17-,22+,23-,24-/m1/s1.
What are the key properties of [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate?
[(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate has a molecular weight of 400.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate is sourced from PubChem (CID 11874093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).