[(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol

C12H20O5 — CID 134938280

IUPAC[(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
SMILESC=CCOC1O[C@H](CO)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C12H20O5/c1-5-6-14-10-12(4)9(8(7-13)15-10)16-11(2,3)17-12/h5,8-10,13H,1,6-7H2,2-4H3/t8-,9+,10?,12+/m1/s1
InChIKeyNHPNBTFSHAZTOA-QASYLHFGSA-N
MW244.29 g/mol
LogP0.82
Rot. Bonds4

About [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol

[(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 134938280) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID134938280
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
SMILESC=CCOC1O[C@H](CO)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C12H20O5/c1-5-6-14-10-12(4)9(8(7-13)15-10)16-11(2,3)17-12/h5,8-10,13H,1,6-7H2,2-4H3/t8-,9+,10?,12+/m1/s1
InChIKeyNHPNBTFSHAZTOA-QASYLHFGSA-N
XLogP0.82
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6R,6aR)-4-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 71229435
(1S)-1-[(3aR,6R,6aR)-4-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol
CID 71229428
[(3aS,6aR)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 143157562
(2R,3R,4R)-2-(hydroxymethyl)-5-prop-2-enoxyoxolane-3,4-diol
CID 66709788
[(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol
CID 10704445
[(2R,3S,4S,5R,6S)-3,4,5-trimethoxy-6-prop-2-enoxyoxan-2-yl]methanol
CID 11010775
(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-4-yl)methanol
CID 130148389
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 66647373
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 67036661
1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol
CID 131844442
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol (CID 134938280) is [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol is C=CCOC1O[C@H](CO)[C@@H]2OC(C)(C)O[C@]12C.
What is the InChIKey of [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is NHPNBTFSHAZTOA-QASYLHFGSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-6-14-10-12(4)9(8(7-13)15-10)16-11(2,3)17-12/h5,8-10,13H,1,6-7H2,2-4H3/t8-,9+,10?,12+/m1/s1.
What are the key properties of [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 244.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 134938280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).