[(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

About [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 162959314) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name	[(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID	162959314
Molecular Formula	C28H36O10
Molecular Weight	532.59 g/mol
Exact Mass	532.23
IUPAC Name	[(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILES	CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@H]2O
InChI	InChI=1S/C28H36O10/c1-15-12-21(35-17(3)30)23(32)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-24(36-18(4)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20+,21+,22+,23-,24+,27+,28+/m1/s1
InChIKey	SPZUYBGWJJYLAL-JZCCXIFMSA-N
XLogP	2.59
TPSA	134.66 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The IUPAC name of [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 162959314) is [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

What is the SMILES notation for [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The canonical SMILES for [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@H]2O.

What is the InChIKey of [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The InChIKey is SPZUYBGWJJYLAL-JZCCXIFMSA-N. The full InChI is InChI=1S/C28H36O10/c1-15-12-21(35-17(3)30)23(32)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-24(36-18(4)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20+,21+,22+,23-,24+,27+,28+/m1/s1.

What are the key properties of [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

[(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 532.59 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 162959314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).