(3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]

C16H24O5 — CID 135009539

IUPAC(3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@H]3C23CC=CC3)O1
InChIInChI=1S/C16H24O5/c1-14(2)17-9-10(19-14)11-16(7-5-6-8-16)12-13(18-11)21-15(3,4)20-12/h5-6,10-13H,7-9H2,1-4H3/t10?,11-,12-,13-/m1/s1
InChIKeyVAQVXROAWYJEEB-KIGPFUIMSA-N
MW296.36 g/mol
LogP2.35
Rot. Bonds1

About (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]

(3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene] (PubChem CID 135009539) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene].

Molecular Properties

Compound Name(3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]
PubChem CID135009539
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@H]3C23CC=CC3)O1
InChIInChI=1S/C16H24O5/c1-14(2)17-9-10(19-14)11-16(7-5-6-8-16)12-13(18-11)21-15(3,4)20-12/h5-6,10-13H,7-9H2,1-4H3/t10?,11-,12-,13-/m1/s1
InChIKeyVAQVXROAWYJEEB-KIGPFUIMSA-N
XLogP2.35
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene] with MolForge

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Related Compounds

(3'aR,5R,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 56935435
(6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6-bis(prop-2-enyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 134830662
(6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]
CID 134831175
(3'aR,6R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 134845235
(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 134980267
(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 134980851
(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 166449101
(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 58288139
(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyl-2,2,5,6-tetramethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 89623470
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyl-2,2,5,6-tetramethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 89623621
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 89623640
(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,5,6-tetramethyl-6-prop-2-enyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 89623674

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]?
The IUPAC name of (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene] (CID 135009539) is (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene].
What is the SMILES notation for (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]?
The canonical SMILES for (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene] is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@H]3C23CC=CC3)O1.
What is the InChIKey of (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]?
The InChIKey is VAQVXROAWYJEEB-KIGPFUIMSA-N. The full InChI is InChI=1S/C16H24O5/c1-14(2)17-9-10(19-14)11-16(7-5-6-8-16)12-13(18-11)21-15(3,4)20-12/h5-6,10-13H,7-9H2,1-4H3/t10?,11-,12-,13-/m1/s1.
What are the key properties of (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]?
(3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene] has a molecular weight of 296.36 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene] is sourced from PubChem (CID 135009539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).