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

C30H56O6 — CID 98392314

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C30H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-23-24-25-26(34-29(2,3)33-25)27-28(32-24)36-30(4,5)35-27/h24-28H,6-23H2,1-5H3/t24-,25+,26-,27+,28+/m0/s1
InChIKeyBCKTZPLYWGTAPU-UZINISAASA-N
MW512.77 g/mol
LogP7.66
Rot. Bonds19

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

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 98392314) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID98392314
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C30H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-23-24-25-26(34-29(2,3)33-25)27-28(32-24)36-30(4,5)35-27/h24-28H,6-23H2,1-5H3/t24-,25+,26-,27+,28+/m0/s1
InChIKeyBCKTZPLYWGTAPU-UZINISAASA-N
XLogP7.66
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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,6S,8R,9R)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7387998
(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
(6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135016588
CID 98398531
CID 98398531
(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101350660
4-butyl-4-[3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propyl]morpholin-4-ium chloride
CID 82017505
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(3-methylbutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100509606
[(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
[(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 octadecanoate
CID 99733251

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (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) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCCCCCCCCCCCCCCCCOC[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 (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is BCKTZPLYWGTAPU-UZINISAASA-N. The full InChI is InChI=1S/C30H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-23-24-25-26(34-29(2,3)33-25)27-28(32-24)36-30(4,5)35-27/h24-28H,6-23H2,1-5H3/t24-,25+,26-,27+,28+/m0/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 512.77 g/mol, XLogP of 7.66, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 98392314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).