[(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate

C18H20O6 — CID 163052584

IUPAC[(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate
SMILESCO[C@@]12C[C@H]3C(=O)C[C@]1(C)O[C@@H](O2)[C@@H]3COC(=O)c1ccccc1
InChIInChI=1S/C18H20O6/c1-17-9-14(19)12-8-18(17,21-2)24-16(23-17)13(12)10-22-15(20)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13-,16+,17+,18-/m1/s1
InChIKeySHOUCAYJMPKJEJ-KAEUXLIGSA-N
MW332.35 g/mol
LogP1.93
Rot. Bonds4

About [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate

[(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate (PubChem CID 163052584) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate
PubChem CID163052584
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name[(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate
SMILESCO[C@@]12C[C@H]3C(=O)C[C@]1(C)O[C@@H](O2)[C@@H]3COC(=O)c1ccccc1
InChIInChI=1S/C18H20O6/c1-17-9-14(19)12-8-18(17,21-2)24-16(23-17)13(12)10-22-15(20)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13-,16+,17+,18-/m1/s1
InChIKeySHOUCAYJMPKJEJ-KAEUXLIGSA-N
XLogP1.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate?
The IUPAC name of [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate (CID 163052584) is [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate.
What is the SMILES notation for [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate?
The canonical SMILES for [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate is CO[C@@]12C[C@H]3C(=O)C[C@]1(C)O[C@@H](O2)[C@@H]3COC(=O)c1ccccc1.
What is the InChIKey of [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate?
The InChIKey is SHOUCAYJMPKJEJ-KAEUXLIGSA-N. The full InChI is InChI=1S/C18H20O6/c1-17-9-14(19)12-8-18(17,21-2)24-16(23-17)13(12)10-22-15(20)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13-,16+,17+,18-/m1/s1.
What are the key properties of [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate?
[(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate has a molecular weight of 332.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,6R,8R,10S)-8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate is sourced from PubChem (CID 163052584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).