[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate

C22H30O8 — CID 71169359

IUPAC[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
SMILESCO[C@H]1OC2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)OC2[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C22H30O8/c1-20(2)25-12-14-15(27-20)16-17(29-21(3,4)28-16)22(5,19(24-6)26-14)30-18(23)13-10-8-7-9-11-13/h7-11,14-17,19H,12H2,1-6H3/t14?,15-,16+,17?,19+,22-/m1/s1
InChIKeyPDFGJWMJGLOADA-IFECJWDUSA-N
MW422.47 g/mol
LogP2.64
Rot. Bonds3

About [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate

[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate (PubChem CID 71169359) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
PubChem CID71169359
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
SMILESCO[C@H]1OC2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)OC2[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C22H30O8/c1-20(2)25-12-14-15(27-20)16-17(29-21(3,4)28-16)22(5,19(24-6)26-14)30-18(23)13-10-8-7-9-11-13/h7-11,14-17,19H,12H2,1-6H3/t14?,15-,16+,17?,19+,22-/m1/s1
InChIKeyPDFGJWMJGLOADA-IFECJWDUSA-N
XLogP2.64
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate with MolForge

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Related Compounds

[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
(1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane
CID 98391257
[(4'aS,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine]-7'-yl] benzoate
CID 101406715
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(1S,6R)-8-(2,4-dioxopyrimidin-1-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 58940111
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
methyl 2-[(3aS,4R,6R,6aS)-4-benzylsulfanyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 132561975

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
The IUPAC name of [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate (CID 71169359) is [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate.
What is the SMILES notation for [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
The canonical SMILES for [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate is CO[C@H]1OC2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)OC2[C@@]1(C)OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
The InChIKey is PDFGJWMJGLOADA-IFECJWDUSA-N. The full InChI is InChI=1S/C22H30O8/c1-20(2)25-12-14-15(27-20)16-17(29-21(3,4)28-16)22(5,19(24-6)26-14)30-18(23)13-10-8-7-9-11-13/h7-11,14-17,19H,12H2,1-6H3/t14?,15-,16+,17?,19+,22-/m1/s1.
What are the key properties of [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate has a molecular weight of 422.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate is sourced from PubChem (CID 71169359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).