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

C18H22O7 — CID 11863747

IUPACphenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](C(=O)Oc1ccccc1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H22O7/c1-17(2)22-11-12(23-17)14-16(25-18(3,4)24-14)21-13(11)15(19)20-10-8-6-5-7-9-10/h5-9,11-14,16H,1-4H3/t11-,12+,13-,14-,16+/m1/s1
InChIKeyAYUOOUUEVWCLKN-SGPHBRAGSA-N
MW350.37 g/mol
LogP1.99
Rot. Bonds2

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

phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (PubChem CID 11863747) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.

Molecular Properties

Compound Namephenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
PubChem CID11863747
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Namephenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](C(=O)Oc1ccccc1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H22O7/c1-17(2)22-11-12(23-17)14-16(25-18(3,4)24-14)21-13(11)15(19)20-10-8-6-5-7-9-10/h5-9,11-14,16H,1-4H3/t11-,12+,13-,14-,16+/m1/s1
InChIKeyAYUOOUUEVWCLKN-SGPHBRAGSA-N
XLogP1.99
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(4-methoxyphenyl) (1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11901353
(4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 40837295
naphthalen-2-yl (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888676
naphthalen-2-yl (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888673
naphthalen-2-yl (1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 124762801
(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888679
(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888677
phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate
CID 22831833
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
(1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11874612
N-(benzylideneamino)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3667540

Frequently Asked Questions

What is the IUPAC name of phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The IUPAC name of phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (CID 11863747) is phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.
What is the SMILES notation for phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The canonical SMILES for phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is CC1(C)O[C@H]2[C@@H](O1)[C@H](C(=O)Oc1ccccc1)O[C@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The InChIKey is AYUOOUUEVWCLKN-SGPHBRAGSA-N. The full InChI is InChI=1S/C18H22O7/c1-17(2)22-11-12(23-17)14-16(25-18(3,4)24-14)21-13(11)15(19)20-10-8-6-5-7-9-10/h5-9,11-14,16H,1-4H3/t11-,12+,13-,14-,16+/m1/s1.
What are the key properties of phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is sourced from PubChem (CID 11863747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).