(5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane

C18H28O6 — CID 102332523

IUPAC(5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
SMILESC=CCOC[C@H]1O[C@]2(COC(C)(C)O2)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C18H28O6/c1-6-9-19-12-14-15(20-10-7-2)16(21-11-8-3)18(23-14)13-22-17(4,5)24-18/h6-8,14-16H,1-3,9-13H2,4-5H3/t14-,15-,16+,18+/m1/s1
InChIKeyLLHRKBDDWFTGEQ-CBZIJGRNSA-N
MW340.42 g/mol
LogP2.21
Rot. Bonds10

About (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane

(5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane (PubChem CID 102332523) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane.

Molecular Properties

Compound Name(5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
PubChem CID102332523
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name(5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
SMILESC=CCOC[C@H]1O[C@]2(COC(C)(C)O2)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C18H28O6/c1-6-9-19-12-14-15(20-10-7-2)16(21-11-8-3)18(23-14)13-22-17(4,5)24-18/h6-8,14-16H,1-3,9-13H2,4-5H3/t14-,15-,16+,18+/m1/s1
InChIKeyLLHRKBDDWFTGEQ-CBZIJGRNSA-N
XLogP2.21
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane?
The IUPAC name of (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane (CID 102332523) is (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane.
What is the SMILES notation for (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane?
The canonical SMILES for (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane is C=CCOC[C@H]1O[C@]2(COC(C)(C)O2)[C@@H](OCC=C)[C@@H]1OCC=C.
What is the InChIKey of (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane?
The InChIKey is LLHRKBDDWFTGEQ-CBZIJGRNSA-N. The full InChI is InChI=1S/C18H28O6/c1-6-9-19-12-14-15(20-10-7-2)16(21-11-8-3)18(23-14)13-22-17(4,5)24-18/h6-8,14-16H,1-3,9-13H2,4-5H3/t14-,15-,16+,18+/m1/s1.
What are the key properties of (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane?
(5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane has a molecular weight of 340.42 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane is sourced from PubChem (CID 102332523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).