2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid

C18H20O6 — CID 155171240

IUPAC2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid
SMILESCC1[C@H]2O[C@H]3C(C)[C@H]1OC2C[C@H]3OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H20O6/c1-8-14-9(2)16-13(7-12(22-14)15(8)24-16)23-18(21)11-6-4-3-5-10(11)17(19)20/h3-6,8-9,12-16H,7H2,1-2H3,(H,19,20)/t8?,9?,12?,13-,14+,15-,16+/m1/s1
InChIKeyMJXBVQLLKFAYBZ-CCVXHPJHSA-N
MW332.35 g/mol
LogP2.12
Rot. Bonds3

About 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid

2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid (PubChem CID 155171240) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid
PubChem CID155171240
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid
SMILESCC1[C@H]2O[C@H]3C(C)[C@H]1OC2C[C@H]3OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H20O6/c1-8-14-9(2)16-13(7-12(22-14)15(8)24-16)23-18(21)11-6-4-3-5-10(11)17(19)20/h3-6,8-9,12-16H,7H2,1-2H3,(H,19,20)/t8?,9?,12?,13-,14+,15-,16+/m1/s1
InChIKeyMJXBVQLLKFAYBZ-CCVXHPJHSA-N
XLogP2.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid?
The IUPAC name of 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid (CID 155171240) is 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid is CC1[C@H]2O[C@H]3C(C)[C@H]1OC2C[C@H]3OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid?
The InChIKey is MJXBVQLLKFAYBZ-CCVXHPJHSA-N. The full InChI is InChI=1S/C18H20O6/c1-8-14-9(2)16-13(7-12(22-14)15(8)24-16)23-18(21)11-6-4-3-5-10(11)17(19)20/h3-6,8-9,12-16H,7H2,1-2H3,(H,19,20)/t8?,9?,12?,13-,14+,15-,16+/m1/s1.
What are the key properties of 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid?
2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid has a molecular weight of 332.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 155171240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).