[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate

C30H54O7 — CID 99733251

IUPAC[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C30H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)32-22-23-25-26(35-29(2,3)34-25)27-28(33-23)37-30(4,5)36-27/h23,25-28H,6-22H2,1-5H3/t23-,25+,26+,27+,28+/m0/s1
InChIKeyOZCQRHAJPIKACS-AFHCZAQNSA-N
MW526.76 g/mol
LogP7.19
Rot. Bonds18

About [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate

[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate (PubChem CID 99733251) has the molecular formula C30H54O7 and a molecular weight of 526.76 g/mol. Its IUPAC name is [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate.

Molecular Properties

Compound Name[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate
PubChem CID99733251
Molecular FormulaC30H54O7
Molecular Weight526.76 g/mol
Exact Mass526.39
IUPAC Name[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C30H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)32-22-23-25-26(35-29(2,3)34-25)27-28(33-23)37-30(4,5)36-27/h23,25-28H,6-22H2,1-5H3/t23-,25+,26+,27+,28+/m0/s1
InChIKeyOZCQRHAJPIKACS-AFHCZAQNSA-N
XLogP7.19
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate 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

[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate
CID 91697753
[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 100911354
[(1R,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 124766286
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
CID 66694118
8-(dodecoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3637356
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 98392314
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 122376222
[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 22826609
CID 52937390
CID 52937390
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hexanoate
CID 167279284
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7014196

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate?
The IUPAC name of [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate (CID 99733251) is [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate.
What is the SMILES notation for [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate?
The canonical SMILES for [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate?
The InChIKey is OZCQRHAJPIKACS-AFHCZAQNSA-N. The full InChI is InChI=1S/C30H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)32-22-23-25-26(35-29(2,3)34-25)27-28(33-23)37-30(4,5)36-27/h23,25-28H,6-22H2,1-5H3/t23-,25+,26+,27+,28+/m0/s1.
What are the key properties of [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate?
[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate has a molecular weight of 526.76 g/mol, XLogP of 7.19, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate is sourced from PubChem (CID 99733251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).