[(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate

C16H22O9 — CID 23232545

IUPAC[(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2O[C@H](O[C@@H]2O)[C@]2(OC(C)=O)CCCC[C@@]12OC(C)=O
InChIInChI=1S/C16H22O9/c1-8(17)21-12-11-13(20)23-14(22-11)16(25-10(3)19)7-5-4-6-15(12,16)24-9(2)18/h11-14,20H,4-7H2,1-3H3/t11-,12+,13+,14-,15-,16-/m1/s1
InChIKeyMQMBKCLLHQAAAJ-HIFUNWJGSA-N
MW358.34 g/mol
LogP0.17
Rot. Bonds3

About [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate

[(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate (PubChem CID 23232545) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate
PubChem CID23232545
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name[(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2O[C@H](O[C@@H]2O)[C@]2(OC(C)=O)CCCC[C@@]12OC(C)=O
InChIInChI=1S/C16H22O9/c1-8(17)21-12-11-13(20)23-14(22-11)16(25-10(3)19)7-5-4-6-15(12,16)24-9(2)18/h11-14,20H,4-7H2,1-3H3/t11-,12+,13+,14-,15-,16-/m1/s1
InChIKeyMQMBKCLLHQAAAJ-HIFUNWJGSA-N
XLogP0.17
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-3-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 70224636
(1-hydroxycyclooctyl) acetate
CID 91039609
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate
CID 69439925
[(1R,2R,3R,6R,7S,8S,9S,10R,14R)-6,10-diacetyloxy-14-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 11340644
(1-acetyl-9-bicyclo[3.3.1]nonanyl) acetate
CID 118461055
[(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate
CID 58991093
(1-prop-1-en-2-ylcyclopentyl) acetate
CID 12721513
(1-tert-butylcyclopentyl) acetate
CID 58430277
(1-propan-2-ylcyclopentyl) acetate
CID 58143154
(1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate
CID 163027144
[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
CID 101385511

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate?
The IUPAC name of [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate (CID 23232545) is [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate.
What is the SMILES notation for [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate?
The canonical SMILES for [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate is CC(=O)O[C@H]1[C@H]2O[C@H](O[C@@H]2O)[C@]2(OC(C)=O)CCCC[C@@]12OC(C)=O.
What is the InChIKey of [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate?
The InChIKey is MQMBKCLLHQAAAJ-HIFUNWJGSA-N. The full InChI is InChI=1S/C16H22O9/c1-8(17)21-12-11-13(20)23-14(22-11)16(25-10(3)19)7-5-4-6-15(12,16)24-9(2)18/h11-14,20H,4-7H2,1-3H3/t11-,12+,13+,14-,15-,16-/m1/s1.
What are the key properties of [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate?
[(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate has a molecular weight of 358.34 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate is sourced from PubChem (CID 23232545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).