(3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal

C15H24O5 — CID 129069810

IUPAC(3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal
SMILESC=CC[C@H](CC=O)C[C@H]1O[C@@H](OC)C2OC(C)(C)OC21
InChIInChI=1S/C15H24O5/c1-5-6-10(7-8-16)9-11-12-13(14(17-4)18-11)20-15(2,3)19-12/h5,8,10-14H,1,6-7,9H2,2-4H3/t10-,11-,12?,13?,14-/m1/s1
InChIKeyIMNZCQQSHUPCCI-KPHYFBGPSA-N
MW284.35 g/mol
LogP2.05
Rot. Bonds7

About (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal

(3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal (PubChem CID 129069810) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal.

Molecular Properties

Compound Name(3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal
PubChem CID129069810
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal
SMILESC=CC[C@H](CC=O)C[C@H]1O[C@@H](OC)C2OC(C)(C)OC21
InChIInChI=1S/C15H24O5/c1-5-6-10(7-8-16)9-11-12-13(14(17-4)18-11)20-15(2,3)19-12/h5,8,10-14H,1,6-7,9H2,2-4H3/t10-,11-,12?,13?,14-/m1/s1
InChIKeyIMNZCQQSHUPCCI-KPHYFBGPSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.05
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'}

Analyze (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal?
The IUPAC name of (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal (CID 129069810) is (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal.
What is the SMILES notation for (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal?
The canonical SMILES for (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal is C=CC[C@H](CC=O)C[C@H]1O[C@@H](OC)C2OC(C)(C)OC21.
What is the InChIKey of (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal?
The InChIKey is IMNZCQQSHUPCCI-KPHYFBGPSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-6-10(7-8-16)9-11-12-13(14(17-4)18-11)20-15(2,3)19-12/h5,8,10-14H,1,6-7,9H2,2-4H3/t10-,11-,12?,13?,14-/m1/s1.
What are the key properties of (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal?
(3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal has a molecular weight of 284.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal is sourced from PubChem (CID 129069810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).