[(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate

C20H31NO10 — CID 10813225

IUPAC[(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCCN(CC)C(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]2CO[C@H](C)O[C@@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C20H31NO10/c1-7-21(8-2)20(25)19(29-12(5)24)18(28-11(4)23)17-16(27-10(3)22)15-14(31-17)9-26-13(6)30-15/h13-19H,7-9H2,1-6H3/t13-,14+,15-,16-,17+,18-,19-/m0/s1
InChIKeyALRMNFIUZRZFGQ-QNQMUUSYSA-N
MW445.47 g/mol
LogP0.18
Rot. Bonds8

About [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate

[(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 10813225) has the molecular formula C20H31NO10 and a molecular weight of 445.47 g/mol. Its IUPAC name is [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
PubChem CID10813225
Molecular FormulaC20H31NO10
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Name[(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCCN(CC)C(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]2CO[C@H](C)O[C@@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C20H31NO10/c1-7-21(8-2)20(25)19(29-12(5)24)18(28-11(4)23)17-16(27-10(3)22)15-14(31-17)9-26-13(6)30-15/h13-19H,7-9H2,1-6H3/t13-,14+,15-,16-,17+,18-,19-/m0/s1
InChIKeyALRMNFIUZRZFGQ-QNQMUUSYSA-N
XLogP0.18
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate
CID 127035866
2-[octadecanoyl-[[(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]ethyl octadecanoate
CID 17751947
morpholino(2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-yl)methanone
CID 3325966
N-dodecyl-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxamide (non-preferred name)
CID 3776969
Methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate
CID 3953097
2,2,7,7-Tetramethyl-N-octyltetrahydro-3AH-bis[1,3]dioxolo[4,5-B:4',5'-D]pyran-5-carboxamide
CID 4528272
[(3aS,4S,6R,6aR)-4-[(1S)-1-acetyloxy-2-(dimethylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 21729036
[(3aS,4R,6R,6aR)-4-[(1R)-1-acetyloxy-2-(dimethylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 21729037
[(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
CID 67722587
(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide
CID 122495752
(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide
CID 122495909
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate
CID 138520983

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate?
The IUPAC name of [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate (CID 10813225) is [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate.
What is the SMILES notation for [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate?
The canonical SMILES for [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate is CCN(CC)C(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]2CO[C@H](C)O[C@@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate?
The InChIKey is ALRMNFIUZRZFGQ-QNQMUUSYSA-N. The full InChI is InChI=1S/C20H31NO10/c1-7-21(8-2)20(25)19(29-12(5)24)18(28-11(4)23)17-16(27-10(3)22)15-14(31-17)9-26-13(6)30-15/h13-19H,7-9H2,1-6H3/t13-,14+,15-,16-,17+,18-,19-/m0/s1.
What are the key properties of [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate?
[(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 445.47 g/mol, XLogP of 0.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 10813225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).