1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine

C18H33NO5 — CID 102125383

IUPAC1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine
SMILESCCCCCCC(N)[C@@H]1OC2(COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H33NO5/c1-6-7-8-9-10-12(19)13-14-15(23-17(4,5)21-14)18(22-13)11-20-16(2,3)24-18/h12-15H,6-11,19H2,1-5H3/t12?,13-,14+,15+,18?/m0/s1
InChIKeyDXLAHQKAFNKSMO-YUGHPYOKSA-N
MW343.46 g/mol
LogP2.68
Rot. Bonds6

About 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine

1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine (PubChem CID 102125383) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine.

Molecular Properties

Compound Name1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine
PubChem CID102125383
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Name1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine
SMILESCCCCCCC(N)[C@@H]1OC2(COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H33NO5/c1-6-7-8-9-10-12(19)13-14-15(23-17(4,5)21-14)18(22-13)11-20-16(2,3)24-18/h12-15H,6-11,19H2,1-5H3/t12?,13-,14+,15+,18?/m0/s1
InChIKeyDXLAHQKAFNKSMO-YUGHPYOKSA-N
XLogP2.68
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine with MolForge

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Related Compounds

(3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
CID 53359686
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CID 87754306
2-hexadecyl-2-methyloxirane
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CID 69074201
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ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate
CID 159194650

Frequently Asked Questions

What is the IUPAC name of 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine?
The IUPAC name of 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine (CID 102125383) is 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine.
What is the SMILES notation for 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine?
The canonical SMILES for 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine is CCCCCCC(N)[C@@H]1OC2(COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine?
The InChIKey is DXLAHQKAFNKSMO-YUGHPYOKSA-N. The full InChI is InChI=1S/C18H33NO5/c1-6-7-8-9-10-12(19)13-14-15(23-17(4,5)21-14)18(22-13)11-20-16(2,3)24-18/h12-15H,6-11,19H2,1-5H3/t12?,13-,14+,15+,18?/m0/s1.
What are the key properties of 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine?
1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine has a molecular weight of 343.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine is sourced from PubChem (CID 102125383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).