(1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane

C30H44O10 — CID 102332525

IUPAC(1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
SMILESC=CCOC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](COCC=C)[C@@H](OCC=C)[C@@H]3OCC=C)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C30H44O10/c1-7-13-31-19-23-25(33-15-9-3)27(35-17-11-5)29(39-23)21-38-30(22-37-29)28(36-18-12-6)26(34-16-10-4)24(40-30)20-32-14-8-2/h7-12,23-28H,1-6,13-22H2/t23-,24-,25-,26-,27+,28+,29-,30+/m1/s1
InChIKeyNBKJODMMVWAKJH-KEVZXYOXSA-N
MW564.67 g/mol
LogP2.91
Rot. Bonds20

About (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane

(1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane (PubChem CID 102332525) has the molecular formula C30H44O10 and a molecular weight of 564.67 g/mol. Its IUPAC name is (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane.

Molecular Properties

Compound Name(1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
PubChem CID102332525
Molecular FormulaC30H44O10
Molecular Weight564.67 g/mol
Exact Mass564.29
IUPAC Name(1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
SMILESC=CCOC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](COCC=C)[C@@H](OCC=C)[C@@H]3OCC=C)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C30H44O10/c1-7-13-31-19-23-25(33-15-9-3)27(35-17-11-5)29(39-23)21-38-30(22-37-29)28(36-18-12-6)26(34-16-10-4)24(40-30)20-32-14-8-2/h7-12,23-28H,1-6,13-22H2/t23-,24-,25-,26-,27+,28+,29-,30+/m1/s1
InChIKeyNBKJODMMVWAKJH-KEVZXYOXSA-N
XLogP2.91
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane?
The IUPAC name of (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane (CID 102332525) is (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane.
What is the SMILES notation for (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane?
The canonical SMILES for (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane is C=CCOC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](COCC=C)[C@@H](OCC=C)[C@@H]3OCC=C)[C@@H](OCC=C)[C@@H]1OCC=C.
What is the InChIKey of (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane?
The InChIKey is NBKJODMMVWAKJH-KEVZXYOXSA-N. The full InChI is InChI=1S/C30H44O10/c1-7-13-31-19-23-25(33-15-9-3)27(35-17-11-5)29(39-23)21-38-30(22-37-29)28(36-18-12-6)26(34-16-10-4)24(40-30)20-32-14-8-2/h7-12,23-28H,1-6,13-22H2/t23-,24-,25-,26-,27+,28+,29-,30+/m1/s1.
What are the key properties of (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane?
(1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane has a molecular weight of 564.67 g/mol, XLogP of 2.91, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,8R,9S,10R,11R)-1,2,9,10-tetrakis(prop-2-enoxy)-3,11-bis(prop-2-enoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane is sourced from PubChem (CID 102332525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).