(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C14H20O4 — CID 154720439

IUPAC(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=C([C@H]2COC(C)(C)O2)CC[C@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C14H20O4/c1-8-9(12-7-17-14(2,3)18-12)4-5-10-11(8)6-16-13(10)15/h10-12H,4-7H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyFPDUNVCJFLEAPF-GRYCIOLGSA-N
MW252.31 g/mol
LogP2.04
Rot. Bonds1

About (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 154720439) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID154720439
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=C([C@H]2COC(C)(C)O2)CC[C@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C14H20O4/c1-8-9(12-7-17-14(2,3)18-12)4-5-10-11(8)6-16-13(10)15/h10-12H,4-7H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyFPDUNVCJFLEAPF-GRYCIOLGSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 135059663
(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 59963423
(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one
CID 59975408
(1'R,3'aR,9'aS)-1',9'-dimethylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 59975412
(1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 70859664
1'-Methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 77931880
5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 123376598
7-Methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
CID 123495143
3-(6-Methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione
CID 150660670
3-(7-Methyl-1,3,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione
CID 151072918
Tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 175599984
4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one
CID 175943873

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 154720439) is (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is CC1=C([C@H]2COC(C)(C)O2)CC[C@H]2C(=O)OC[C@@H]12.
What is the InChIKey of (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is FPDUNVCJFLEAPF-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-9(12-7-17-14(2,3)18-12)4-5-10-11(8)6-16-13(10)15/h10-12H,4-7H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 252.31 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 154720439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).