1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one

C19H26O4 — CID 15515435

IUPAC1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
SMILESCC(=O)C[C@@]12OC(C)(C)O[C@@H]1CCC[C@@H]2OCc1ccccc1
InChIInChI=1S/C19H26O4/c1-14(20)12-19-16(21-13-15-8-5-4-6-9-15)10-7-11-17(19)22-18(2,3)23-19/h4-6,8-9,16-17H,7,10-13H2,1-3H3/t16-,17+,19-/m0/s1
InChIKeyVYUABVAEINZPJB-SCTDSRPQSA-N
MW318.41 g/mol
LogP3.63
Rot. Bonds5

About 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one

1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one (PubChem CID 15515435) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
PubChem CID15515435
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
SMILESCC(=O)C[C@@]12OC(C)(C)O[C@@H]1CCC[C@@H]2OCc1ccccc1
InChIInChI=1S/C19H26O4/c1-14(20)12-19-16(21-13-15-8-5-4-6-9-15)10-7-11-17(19)22-18(2,3)23-19/h4-6,8-9,16-17H,7,10-13H2,1-3H3/t16-,17+,19-/m0/s1
InChIKeyVYUABVAEINZPJB-SCTDSRPQSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one with MolForge

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Related Compounds

(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine
CID 57053674
benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate
CID 70456066
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol
CID 141490840
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
CID 11096465
benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
CID 24879603
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
CID 123841413
CID 123841413
(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
CID 11311604

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
The IUPAC name of 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one (CID 15515435) is 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one.
What is the SMILES notation for 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
The canonical SMILES for 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one is CC(=O)C[C@@]12OC(C)(C)O[C@@H]1CCC[C@@H]2OCc1ccccc1.
What is the InChIKey of 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
The InChIKey is VYUABVAEINZPJB-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H26O4/c1-14(20)12-19-16(21-13-15-8-5-4-6-9-15)10-7-11-17(19)22-18(2,3)23-19/h4-6,8-9,16-17H,7,10-13H2,1-3H3/t16-,17+,19-/m0/s1.
What are the key properties of 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one has a molecular weight of 318.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one is sourced from PubChem (CID 15515435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).