(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol

C24H45NO5 — CID 18655980

IUPAC(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
SMILESCCCCCCCCCCCO[C@H]1O[C@H]([C@H](O)CN2CCCC2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H45NO5/c1-4-5-6-7-8-9-10-11-14-17-27-23-22-21(29-24(2,3)30-22)20(28-23)19(26)18-25-15-12-13-16-25/h19-23,26H,4-18H2,1-3H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyLNZXNHDQPORNKY-VROINQGHSA-N
MW427.63 g/mol
LogP4.24
Rot. Bonds14

About (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol

(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol (PubChem CID 18655980) has the molecular formula C24H45NO5 and a molecular weight of 427.63 g/mol. Its IUPAC name is (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol.

Molecular Properties

Compound Name(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
PubChem CID18655980
Molecular FormulaC24H45NO5
Molecular Weight427.63 g/mol
Exact Mass427.33
IUPAC Name(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
SMILESCCCCCCCCCCCO[C@H]1O[C@H]([C@H](O)CN2CCCC2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H45NO5/c1-4-5-6-7-8-9-10-11-14-17-27-23-22-21(29-24(2,3)30-22)20(28-23)19(26)18-25-15-12-13-16-25/h19-23,26H,4-18H2,1-3H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyLNZXNHDQPORNKY-VROINQGHSA-N
XLogP4.24
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol?
The IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol (CID 18655980) is (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol.
What is the SMILES notation for (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol?
The canonical SMILES for (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol is CCCCCCCCCCCO[C@H]1O[C@H]([C@H](O)CN2CCCC2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol?
The InChIKey is LNZXNHDQPORNKY-VROINQGHSA-N. The full InChI is InChI=1S/C24H45NO5/c1-4-5-6-7-8-9-10-11-14-17-27-23-22-21(29-24(2,3)30-22)20(28-23)19(26)18-25-15-12-13-16-25/h19-23,26H,4-18H2,1-3H3/t19-,20-,21+,22+,23+/m1/s1.
What are the key properties of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol?
(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol has a molecular weight of 427.63 g/mol, XLogP of 4.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 18655980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).