2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol

C13H20O5 — CID 56935437

IUPAC2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol
SMILESCC1(C)O[C@H]2O[C@H](C(C)(C)O)[C@]3(C=CCO3)[C@H]2O1
InChIInChI=1S/C13H20O5/c1-11(2,14)10-13(6-5-7-15-13)8-9(16-10)18-12(3,4)17-8/h5-6,8-10,14H,7H2,1-4H3/t8-,9+,10+,13-/m0/s1
InChIKeyYUAXKDZNMUELKS-WTBMIXGQSA-N
MW256.30 g/mol
LogP0.96
Rot. Bonds1

About 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol

2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol (PubChem CID 56935437) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol
PubChem CID56935437
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol
SMILESCC1(C)O[C@H]2O[C@H](C(C)(C)O)[C@]3(C=CCO3)[C@H]2O1
InChIInChI=1S/C13H20O5/c1-11(2,14)10-13(6-5-7-15-13)8-9(16-10)18-12(3,4)17-8/h5-6,8-10,14H,7H2,1-4H3/t8-,9+,10+,13-/m0/s1
InChIKeyYUAXKDZNMUELKS-WTBMIXGQSA-N
XLogP0.96
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol with MolForge

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Related Compounds

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CID 139369410
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CID 101108557
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 85291465
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
(1R,2R,6R,8R,9R,15R)-10-tert-butylsulfonyl-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecan-15-ol
CID 15947012
2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 4526019
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-N',6-dihydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboximidamide
CID 50990445
(3aR,4aR,5R,8aR,8bR)-2,2-dimethyl-8a-phenylmethoxy-4a,5,6,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 102281391
(3aR,5R,6S,6aR)-5,6-bis(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 58503396
[(3aR,5S,6R,6aR)-6-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methanol
CID 134975146
5-hydroperoxy-5-methyl-2H-furan
CID 14866912

Frequently Asked Questions

What is the IUPAC name of 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol?
The IUPAC name of 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol (CID 56935437) is 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol.
What is the SMILES notation for 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol?
The canonical SMILES for 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol is CC1(C)O[C@H]2O[C@H](C(C)(C)O)[C@]3(C=CCO3)[C@H]2O1.
What is the InChIKey of 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol?
The InChIKey is YUAXKDZNMUELKS-WTBMIXGQSA-N. The full InChI is InChI=1S/C13H20O5/c1-11(2,14)10-13(6-5-7-15-13)8-9(16-10)18-12(3,4)17-8/h5-6,8-10,14H,7H2,1-4H3/t8-,9+,10+,13-/m0/s1.
What are the key properties of 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol?
2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol has a molecular weight of 256.30 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol is sourced from PubChem (CID 56935437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).