(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one

C12H16O5 — CID 44519220

IUPAC(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
SMILESCC1(C)OC[C@@H]([C@H]2C=C[C@@H]3OC(=O)C[C@@H]3O2)O1
InChIInChI=1S/C12H16O5/c1-12(2)14-6-10(17-12)8-4-3-7-9(15-8)5-11(13)16-7/h3-4,7-10H,5-6H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyRDTRVMDTPGQGAM-JXUBOQSCSA-N
MW240.25 g/mol
LogP0.78
Rot. Bonds1

About (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one

(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one (PubChem CID 44519220) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
PubChem CID44519220
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
SMILESCC1(C)OC[C@@H]([C@H]2C=C[C@@H]3OC(=O)C[C@@H]3O2)O1
InChIInChI=1S/C12H16O5/c1-12(2)14-6-10(17-12)8-4-3-7-9(15-8)5-11(13)16-7/h3-4,7-10H,5-6H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyRDTRVMDTPGQGAM-JXUBOQSCSA-N
XLogP0.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one with MolForge

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Related Compounds

(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
methyl (E)-5-[(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-2-yl]pent-4-enoate
CID 12041137
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 10494450
2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
(3aR,4S,9Z,10aS)-4-ethenyl-2,2-dimethyl-4,7,8,10a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxonin-6-one
CID 101504535
5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 102077631
5-[(E)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 134878910
(3aS,5R,7aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 135017685

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one?
The IUPAC name of (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one (CID 44519220) is (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one.
What is the SMILES notation for (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one?
The canonical SMILES for (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one is CC1(C)OC[C@@H]([C@H]2C=C[C@@H]3OC(=O)C[C@@H]3O2)O1.
What is the InChIKey of (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one?
The InChIKey is RDTRVMDTPGQGAM-JXUBOQSCSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2)14-6-10(17-12)8-4-3-7-9(15-8)5-11(13)16-7/h3-4,7-10H,5-6H2,1-2H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one?
(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one has a molecular weight of 240.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one is sourced from PubChem (CID 44519220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).