[(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

C23H30O6 — CID 7078972

IUPAC[(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
SMILESCOc1cc([C@@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@H]2[C@H]3C)ccc1OC(C)=O
InChIInChI=1S/C23H30O6/c1-13-9-14(2)23(11-27-16(4)24)12-28-22(21(13)15(23)3)18-7-8-19(29-17(5)25)20(10-18)26-6/h7-10,14-15,21-22H,11-12H2,1-6H3/t14-,15-,21+,22+,23-/m1/s1
InChIKeyVUNBDHKQBFCIFQ-ZERNNGMPSA-N
MW402.49 g/mol
LogP4.09
Rot. Bonds5

About [(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

[(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 (PubChem CID 7078972) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7078972
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(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
SMILESCOc1cc([C@@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@H]2[C@H]3C)ccc1OC(C)=O
InChIInChI=1S/C23H30O6/c1-13-9-14(2)23(11-27-16(4)24)12-28-22(21(13)15(23)3)18-7-8-19(29-17(5)25)20(10-18)26-6/h7-10,14-15,21-22H,11-12H2,1-6H3/t14-,15-,21+,22+,23-/m1/s1
InChIKeyVUNBDHKQBFCIFQ-ZERNNGMPSA-N
XLogP4.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,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
[(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
[(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
[(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
[(1R,4R,5R,8R,9R)-4-(bromomethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 98134144
[(1R,4R,5R,8S,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 98656596
[(1R,4R,5S,8R,9S)-6,8,9-trimethyl-4-(piperidin-1-ylmethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7074718
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
[(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
CID 98094985
[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 2855599
5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one
CID 178090387

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc([C@@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@H]2[C@H]3C)ccc1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is VUNBDHKQBFCIFQ-ZERNNGMPSA-N. The full InChI is InChI=1S/C23H30O6/c1-13-9-14(2)23(11-27-16(4)24)12-28-22(21(13)15(23)3)18-7-8-19(29-17(5)25)20(10-18)26-6/h7-10,14-15,21-22H,11-12H2,1-6H3/t14-,15-,21+,22+,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 402.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7078972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).