(3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

C15H24O6 — CID 118028646

IUPAC(3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=CC[C@H](OCOC)[C@@]1(C=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C15H24O6/c1-6-7-11(18-9-17-5)15(8-16)10(2)12-13(21-15)20-14(3,4)19-12/h6,8,10-13H,1,7,9H2,2-5H3/t10-,11+,12-,13+,15+/m1/s1
InChIKeyKGCQNPMHCRFQME-JYKNGBAOSA-N
MW300.35 g/mol
LogP1.63
Rot. Bonds7

About (3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 118028646) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID118028646
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=CC[C@H](OCOC)[C@@]1(C=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C15H24O6/c1-6-7-11(18-9-17-5)15(8-16)10(2)12-13(21-15)20-14(3,4)19-12/h6,8,10-13H,1,7,9H2,2-5H3/t10-,11+,12-,13+,15+/m1/s1
InChIKeyKGCQNPMHCRFQME-JYKNGBAOSA-N
XLogP1.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (CID 118028646) is (3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is C=CC[C@H](OCOC)[C@@]1(C=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of (3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is KGCQNPMHCRFQME-JYKNGBAOSA-N. The full InChI is InChI=1S/C15H24O6/c1-6-7-11(18-9-17-5)15(8-16)10(2)12-13(21-15)20-14(3,4)19-12/h6,8,10-13H,1,7,9H2,2-5H3/t10-,11+,12-,13+,15+/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 300.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 118028646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).