1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one

C20H34O6 — CID 122597410

IUPAC1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one
SMILESCCCCCCC(=O)CC1C([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H34O6/c1-6-7-8-9-10-13(21)11-14-16(15-12-22-19(2,3)24-15)23-18-17(14)25-20(4,5)26-18/h14-18H,6-12H2,1-5H3/t14?,15-,16?,17-,18-/m1/s1
InChIKeyFOCMERKUELOVQE-CAGXLSFWSA-N
MW370.49 g/mol
LogP3.56
Rot. Bonds8

About 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one

1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one (PubChem CID 122597410) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one.

Molecular Properties

Compound Name1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one
PubChem CID122597410
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one
SMILESCCCCCCC(=O)CC1C([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H34O6/c1-6-7-8-9-10-13(21)11-14-16(15-12-22-19(2,3)24-15)23-18-17(14)25-20(4,5)26-18/h14-18H,6-12H2,1-5H3/t14?,15-,16?,17-,18-/m1/s1
InChIKeyFOCMERKUELOVQE-CAGXLSFWSA-N
XLogP3.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one?
The IUPAC name of 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one (CID 122597410) is 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one.
What is the SMILES notation for 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one?
The canonical SMILES for 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one is CCCCCCC(=O)CC1C([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one?
The InChIKey is FOCMERKUELOVQE-CAGXLSFWSA-N. The full InChI is InChI=1S/C20H34O6/c1-6-7-8-9-10-13(21)11-14-16(15-12-22-19(2,3)24-15)23-18-17(14)25-20(4,5)26-18/h14-18H,6-12H2,1-5H3/t14?,15-,16?,17-,18-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one?
1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one has a molecular weight of 370.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]octan-2-one is sourced from PubChem (CID 122597410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).