(3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]

C17H23NO4 — CID 100995631

IUPAC(3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]
SMILESCC1(C)OCC2(COC[C@@H]3[C@H]2CON3Cc2ccccc2)O1
InChIInChI=1S/C17H23NO4/c1-16(2)20-12-17(22-16)11-19-10-15-14(17)9-21-18(15)8-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-,17?/m1/s1
InChIKeyHQYUHKRFPHTDAN-BLBXNVQISA-N
MW305.37 g/mol
LogP1.97
Rot. Bonds2

About (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]

(3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole] (PubChem CID 100995631) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole].

Molecular Properties

Compound Name(3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]
PubChem CID100995631
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]
SMILESCC1(C)OCC2(COC[C@@H]3[C@H]2CON3Cc2ccccc2)O1
InChIInChI=1S/C17H23NO4/c1-16(2)20-12-17(22-16)11-19-10-15-14(17)9-21-18(15)8-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-,17?/m1/s1
InChIKeyHQYUHKRFPHTDAN-BLBXNVQISA-N
XLogP1.97
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole] with MolForge

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212
[(3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11370661
[(3R,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11404453
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
[(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11738744
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine
CID 16220740
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol
CID 134836021
(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine
CID 135009013

Frequently Asked Questions

What is the IUPAC name of (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]?
The IUPAC name of (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole] (CID 100995631) is (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole].
What is the SMILES notation for (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]?
The canonical SMILES for (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole] is CC1(C)OCC2(COC[C@@H]3[C@H]2CON3Cc2ccccc2)O1.
What is the InChIKey of (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]?
The InChIKey is HQYUHKRFPHTDAN-BLBXNVQISA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2)20-12-17(22-16)11-19-10-15-14(17)9-21-18(15)8-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-,17?/m1/s1.
What are the key properties of (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]?
(3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole] has a molecular weight of 305.37 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole] is sourced from PubChem (CID 100995631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).