(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C23H30O7 — CID 177097471

IUPAC(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H30O7/c1-9(2)23(13-5-11-4-12(7-13)8-14(23)6-11)30-22(26)16-15-17-20(29-21(15)25)19(18(16)28-17)27-10(3)24/h9,11-20H,4-8H2,1-3H3
InChIKeyNXQCTTBZHUTBTM-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.25
Rot. Bonds4

About (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 177097471) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID177097471
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H30O7/c1-9(2)23(13-5-11-4-12(7-13)8-14(23)6-11)30-22(26)16-15-17-20(29-21(15)25)19(18(16)28-17)27-10(3)24/h9,11-20H,4-8H2,1-3H3
InChIKeyNXQCTTBZHUTBTM-UHFFFAOYSA-N
XLogP2.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097416
1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
CID 88942352
1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 154598564
1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate
CID 159007608
4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate
CID 140705893
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120
(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 126726910
2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 162508634
[4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium
CID 58372264
2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918600
1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
CID 159838061
methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167365315

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 177097471) is (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is NXQCTTBZHUTBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O7/c1-9(2)23(13-5-11-4-12(7-13)8-14(23)6-11)30-22(26)16-15-17-20(29-21(15)25)19(18(16)28-17)27-10(3)24/h9,11-20H,4-8H2,1-3H3.
What are the key properties of (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 177097471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).