(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate

C20H30O7 — CID 134917555

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(=O)O[C@H]3O[C@@H]2[C@@H]2OC(C)(C)O[C@H]32)C1
InChIInChI=1S/C20H30O7/c1-9(2)11-7-6-10(3)8-12(11)23-17(21)13-14-15-16(27-20(4,5)26-15)19(24-14)25-18(13)22/h9-16,19H,6-8H2,1-5H3/t10?,11?,12?,13?,14-,15-,16-,19+/m0/s1
InChIKeyIHZBAXKELVGKTH-LMDIOSFKSA-N
MW382.45 g/mol
LogP2.41
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate (PubChem CID 134917555) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate
PubChem CID134917555
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(=O)O[C@H]3O[C@@H]2[C@@H]2OC(C)(C)O[C@H]32)C1
InChIInChI=1S/C20H30O7/c1-9(2)11-7-6-10(3)8-12(11)23-17(21)13-14-15-16(27-20(4,5)26-15)19(24-14)25-18(13)22/h9-16,19H,6-8H2,1-5H3/t10?,11?,12?,13?,14-,15-,16-,19+/m0/s1
InChIKeyIHZBAXKELVGKTH-LMDIOSFKSA-N
XLogP2.41
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
Mmrrravgbuhykr-xzwcocnfsa-
CID 23265164
1-Ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
CID 21351543
Oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate
CID 21351552
(2S,6S,8R,11R)-11-methyl-2-[(2R)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 10709064
(2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 10780280
(2R,6R,8R,11R)-11-methyl-2-[(2R)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 10780281
methyl (1S,2S,3R,5R)-7-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 11124281
ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate
CID 11260589
(2R,6S,8R,11S)-8-methyl-2-(oxolan-2-yl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 21591027
(2S,6R,8R,11S)-8-methyl-2-(oxolan-2-yl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 21591028

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate (CID 134917555) is (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2C(=O)O[C@H]3O[C@@H]2[C@@H]2OC(C)(C)O[C@H]32)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate?
The InChIKey is IHZBAXKELVGKTH-LMDIOSFKSA-N. The full InChI is InChI=1S/C20H30O7/c1-9(2)11-7-6-10(3)8-12(11)23-17(21)13-14-15-16(27-20(4,5)26-15)19(24-14)25-18(13)22/h9-16,19H,6-8H2,1-5H3/t10?,11?,12?,13?,14-,15-,16-,19+/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate is sourced from PubChem (CID 134917555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).