1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one

C28H29NO5 — CID 15928304

IUPAC1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)C(COCc1ccccc1)=C[C@H]2n1ccc(OCc2ccccc2)cc1=O
InChIInChI=1S/C28H29NO5/c1-28(2)33-26-22(19-31-17-20-9-5-3-6-10-20)15-24(27(26)34-28)29-14-13-23(16-25(29)30)32-18-21-11-7-4-8-12-21/h3-16,24,26-27H,17-19H2,1-2H3/t24-,26-,27+/m1/s1
InChIKeyLGSKSPSJKFRQLI-IEUSDUHPSA-N
MW459.54 g/mol
LogP4.65
Rot. Bonds8

About 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one

1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one (PubChem CID 15928304) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one
PubChem CID15928304
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)C(COCc1ccccc1)=C[C@H]2n1ccc(OCc2ccccc2)cc1=O
InChIInChI=1S/C28H29NO5/c1-28(2)33-26-22(19-31-17-20-9-5-3-6-10-20)15-24(27(26)34-28)29-14-13-23(16-25(29)30)32-18-21-11-7-4-8-12-21/h3-16,24,26-27H,17-19H2,1-2H3/t24-,26-,27+/m1/s1
InChIKeyLGSKSPSJKFRQLI-IEUSDUHPSA-N
XLogP4.65
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one with MolForge

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Related Compounds

1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 164941062
(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 59131827
4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine
CID 10364394
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 169434798
7-[[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy]-N-methylquinolin-2-amine
CID 138688344
4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylic acid
CID 22128556
4-phenylmethoxypyran-2-one
CID 16637546
(8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol
CID 143341397
1-(4-bromophenyl)-4-phenylmethoxypyridin-2-one
CID 59187025
1-[(3aR,6R,6aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoyl-5-bromopyrimidine-2,4-dione
CID 11477897
1-[2-(4-ethylphenyl)ethyl]-4-phenylmethoxypyridin-2-one
CID 91337677

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one (CID 15928304) is 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one is CC1(C)O[C@@H]2[C@H](O1)C(COCc1ccccc1)=C[C@H]2n1ccc(OCc2ccccc2)cc1=O.
What is the InChIKey of 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one?
The InChIKey is LGSKSPSJKFRQLI-IEUSDUHPSA-N. The full InChI is InChI=1S/C28H29NO5/c1-28(2)33-26-22(19-31-17-20-9-5-3-6-10-20)15-24(27(26)34-28)29-14-13-23(16-25(29)30)32-18-21-11-7-4-8-12-21/h3-16,24,26-27H,17-19H2,1-2H3/t24-,26-,27+/m1/s1.
What are the key properties of 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one?
1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one has a molecular weight of 459.54 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 15928304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).