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

C22H24O7 — CID 124762801

IUPACnaphthalen-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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)Oc1ccc3ccccc3c1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15-18,20H,1-4H3/t15-,16+,17+,18-,20+/m1/s1
InChIKeyZDCHMLLJWMHZBP-QTVCLEQKSA-N
MW400.43 g/mol
LogP3.14
Rot. Bonds2

About 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

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 (PubChem CID 124762801) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namenaphthalen-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
PubChem CID124762801
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Namenaphthalen-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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)Oc1ccc3ccccc3c1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15-18,20H,1-4H3/t15-,16+,17+,18-,20+/m1/s1
InChIKeyZDCHMLLJWMHZBP-QTVCLEQKSA-N
XLogP3.14
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(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
(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
(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
(1R,2R,6S,8R,9S)-N-(2-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11905437
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)Oc1ccc3ccccc3c1)O[C@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is ZDCHMLLJWMHZBP-QTVCLEQKSA-N. The full InChI is InChI=1S/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15-18,20H,1-4H3/t15-,16+,17+,18-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 400.43 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124762801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).