(1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C26H44O7 — CID 71716990

IUPAC(1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCCCCCOCC#CCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C26H44O7/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-14-15-18-28-19-21-22-23(30-20-29-22)24-25(31-21)33-26(2,3)32-24/h21-25H,4-13,16-20H2,1-3H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyBVJDEHVBMDCSNR-ZLOLNMDISA-N
MW468.63 g/mol
LogP4.56
Rot. Bonds15

About (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 71716990) has the molecular formula C26H44O7 and a molecular weight of 468.63 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID71716990
Molecular FormulaC26H44O7
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Name(1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCCCCCOCC#CCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C26H44O7/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-14-15-18-28-19-21-22-23(30-20-29-22)24-25(31-21)33-26(2,3)32-24/h21-25H,4-13,16-20H2,1-3H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyBVJDEHVBMDCSNR-ZLOLNMDISA-N
XLogP4.56
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-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,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 71716990) is (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCCCCCCCCCCOCC#CCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21.
What is the InChIKey of (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is BVJDEHVBMDCSNR-ZLOLNMDISA-N. The full InChI is InChI=1S/C26H44O7/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-14-15-18-28-19-21-22-23(30-20-29-22)24-25(31-21)33-26(2,3)32-24/h21-25H,4-13,16-20H2,1-3H3/t21-,22+,23+,24-,25-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 468.63 g/mol, XLogP of 4.56, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 71716990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).