1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one

C21H24O5 — CID 70479835

IUPAC1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
SMILESCCC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1cccc2ccccc12
InChIInChI=1S/C21H24O5/c1-4-16(22)17-18(19-20(24-17)26-21(2,3)25-19)23-12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,17-20H,4,12H2,1-3H3/t17-,18+,19-,20-/m1/s1
InChIKeyQEUDSJBJWDWAFH-IYWMVGAKSA-N
MW356.42 g/mol
LogP3.58
Rot. Bonds5

About 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one (PubChem CID 70479835) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
PubChem CID70479835
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
SMILESCCC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1cccc2ccccc12
InChIInChI=1S/C21H24O5/c1-4-16(22)17-18(19-20(24-17)26-21(2,3)25-19)23-12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,17-20H,4,12H2,1-3H3/t17-,18+,19-,20-/m1/s1
InChIKeyQEUDSJBJWDWAFH-IYWMVGAKSA-N
XLogP3.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one with MolForge

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Related Compounds

1-[(3aR,5S,6R,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
CID 13454068
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
CID 14212520
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(1,3-dioxolan-2-yl)propan-1-one
CID 11773343
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
CID 10886103
(3aR,5S,6R,6aR)-6-[[3,5-bis[[(3aR,5S,6R,6aR)-5-carboxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 10985453
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
CID 10052794
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
CID 71497438
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 13454063
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54680737

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one (CID 70479835) is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one is CCC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1cccc2ccccc12.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one?
The InChIKey is QEUDSJBJWDWAFH-IYWMVGAKSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-16(22)17-18(19-20(24-17)26-21(2,3)25-19)23-12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,17-20H,4,12H2,1-3H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one?
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one has a molecular weight of 356.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one is sourced from PubChem (CID 70479835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).