(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

C14H20O5 — CID 10683317

IUPAC(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=CCO[C@]1(CC=C)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O5/c1-5-7-14(16-8-6-2)10(9-15)17-12-11(14)18-13(3,4)19-12/h5-6,9-12H,1-2,7-8H2,3-4H3/t10-,11+,12-,14-/m1/s1
InChIKeyZUNUWECCBGEGRB-GFQSEFKGSA-N
MW268.31 g/mol
LogP1.58
Rot. Bonds6

About (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 10683317) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID10683317
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=CCO[C@]1(CC=C)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O5/c1-5-7-14(16-8-6-2)10(9-15)17-12-11(14)18-13(3,4)19-12/h5-6,9-12H,1-2,7-8H2,3-4H3/t10-,11+,12-,14-/m1/s1
InChIKeyZUNUWECCBGEGRB-GFQSEFKGSA-N
XLogP1.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (CID 10683317) is (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is C=CCO[C@]1(CC=C)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is ZUNUWECCBGEGRB-GFQSEFKGSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-7-14(16-8-6-2)10(9-15)17-12-11(14)18-13(3,4)19-12/h5-6,9-12H,1-2,7-8H2,3-4H3/t10-,11+,12-,14-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 268.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 10683317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).