(3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

C22H41NO6 — CID 21134381

IUPAC(3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCOC(CC)C3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C22H41NO6/c1-5-7-8-9-10-12-25-16-22-20(28-21(3,4)29-22)19(24)18(27-22)15-23-11-13-26-17(6-2)14-23/h17-20,24H,5-16H2,1-4H3/t17?,18-,19+,20-,22-/m0/s1
InChIKeyGRYNHVWOWLTAMT-CLVLRRQTSA-N
MW415.57 g/mol
LogP2.69
Rot. Bonds11

About (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

(3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 21134381) has the molecular formula C22H41NO6 and a molecular weight of 415.57 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID21134381
Molecular FormulaC22H41NO6
Molecular Weight415.57 g/mol
Exact Mass415.29
IUPAC Name(3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCOC(CC)C3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C22H41NO6/c1-5-7-8-9-10-12-25-16-22-20(28-21(3,4)29-22)19(24)18(27-22)15-23-11-13-26-17(6-2)14-23/h17-20,24H,5-16H2,1-4H3/t17?,18-,19+,20-,22-/m0/s1
InChIKeyGRYNHVWOWLTAMT-CLVLRRQTSA-N
XLogP2.69
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol
CID 24810001
2-[octyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol
CID 44437671
2-[decyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol
CID 44437672
2-[tetradecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol
CID 44437673
2-[hexadecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol
CID 44437674
Casuarine-6-alpha-glucoside
CID 384348
beta-D-Glucopyranoside, (hexahydro-1,2,7-trihydroxy-1H-pyrrolizin-3-yl)methyl, 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 165430161
(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(morpholin-4-yl)methyl]-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
CID 10978164
(3R,4S,5R)-5-(hydroxymethyl)-2-(morpholin-4-ylmethyl)oxolane-2,3,4-triol
CID 17757245
6-[(N-Octyl)-2-hydroxyethylamino]-6-deoxy-1,2:3,4-di-O-isopropylidene-a-D-galactopyranose
CID 49770894
6-[(N-Decyl)-2-hydroxyethylamino]-6-deoxy-1,2:3,4-di-O-isopropylidene-a-D-galactopyranose
CID 49770895
6-[(N-Dodecyl)-2-hydroxyethylamino]-6-deoxy-1,2:3,4-di-O-isopropylidene-a-D-galactopyranose
CID 49770896

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 21134381) is (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CCCCCCCOC[C@@]12O[C@@H](CN3CCOC(CC)C3)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is GRYNHVWOWLTAMT-CLVLRRQTSA-N. The full InChI is InChI=1S/C22H41NO6/c1-5-7-8-9-10-12-25-16-22-20(28-21(3,4)29-22)19(24)18(27-22)15-23-11-13-26-17(6-2)14-23/h17-20,24H,5-16H2,1-4H3/t17?,18-,19+,20-,22-/m0/s1.
What are the key properties of (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
(3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 415.57 g/mol, XLogP of 2.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aS)-5-[(2-ethylmorpholin-4-yl)methyl]-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 21134381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).