(1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C22H32O7 — CID 163056426

IUPAC(1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC(C)Oc1ccc(COC[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C22H32O7/c1-13(2)24-15-9-7-14(8-10-15)11-23-12-16-17-18(27-21(3,4)26-17)19-20(25-16)29-22(5,6)28-19/h7-10,13,16-20H,11-12H2,1-6H3/t16-,17+,18-,19-,20+/m0/s1
InChIKeyOILBOKGOPKPAQB-LJDSDSDDSA-N
MW408.49 g/mol
LogP3.39
Rot. Bonds6

About (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 163056426) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID163056426
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name(1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC(C)Oc1ccc(COC[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C22H32O7/c1-13(2)24-15-9-7-14(8-10-15)11-23-12-16-17-18(27-21(3,4)26-17)19-20(25-16)29-22(5,6)28-19/h7-10,13,16-20H,11-12H2,1-6H3/t16-,17+,18-,19-,20+/m0/s1
InChIKeyOILBOKGOPKPAQB-LJDSDSDDSA-N
XLogP3.39
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 163056426) is (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC(C)Oc1ccc(COC[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is OILBOKGOPKPAQB-LJDSDSDDSA-N. The full InChI is InChI=1S/C22H32O7/c1-13(2)24-15-9-7-14(8-10-15)11-23-12-16-17-18(27-21(3,4)26-17)19-20(25-16)29-22(5,6)28-19/h7-10,13,16-20H,11-12H2,1-6H3/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 408.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 163056426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).