(3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one

C18H30O5 — CID 139583469

IUPAC(3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one
SMILESCC[C@H](O)CCCC[C@@H]1CC[C@@]2(C[C@@H]3OC(=O)C(C)(C)[C@@H]3O2)O1
InChIInChI=1S/C18H30O5/c1-4-12(19)7-5-6-8-13-9-10-18(22-13)11-14-15(23-18)17(2,3)16(20)21-14/h12-15,19H,4-11H2,1-3H3/t12-,13+,14-,15+,18+/m0/s1
InChIKeyBJYDMDQYCGNRKX-CGSPGFDNSA-N
MW326.43 g/mol
LogP2.93
Rot. Bonds6

About (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one

(3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one (PubChem CID 139583469) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one
PubChem CID139583469
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one
SMILESCC[C@H](O)CCCC[C@@H]1CC[C@@]2(C[C@@H]3OC(=O)C(C)(C)[C@@H]3O2)O1
InChIInChI=1S/C18H30O5/c1-4-12(19)7-5-6-8-13-9-10-18(22-13)11-14-15(23-18)17(2,3)16(20)21-14/h12-15,19H,4-11H2,1-3H3/t12-,13+,14-,15+,18+/m0/s1
InChIKeyBJYDMDQYCGNRKX-CGSPGFDNSA-N
XLogP2.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one?
The IUPAC name of (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one (CID 139583469) is (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one.
What is the SMILES notation for (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one?
The canonical SMILES for (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one is CC[C@H](O)CCCC[C@@H]1CC[C@@]2(C[C@@H]3OC(=O)C(C)(C)[C@@H]3O2)O1.
What is the InChIKey of (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one?
The InChIKey is BJYDMDQYCGNRKX-CGSPGFDNSA-N. The full InChI is InChI=1S/C18H30O5/c1-4-12(19)7-5-6-8-13-9-10-18(22-13)11-14-15(23-18)17(2,3)16(20)21-14/h12-15,19H,4-11H2,1-3H3/t12-,13+,14-,15+,18+/m0/s1.
What are the key properties of (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one?
(3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one has a molecular weight of 326.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one is sourced from PubChem (CID 139583469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).