3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal

C19H34O6 — CID 89079320

IUPAC3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal
SMILESCCCCOC[C@@]1(CCC=O)O[C@@H]2OC(C)(C)OC2C1OCCCC
InChIInChI=1S/C19H34O6/c1-5-7-12-21-14-19(10-9-11-20)16(22-13-8-6-2)15-17(25-19)24-18(3,4)23-15/h11,15-17H,5-10,12-14H2,1-4H3/t15?,16?,17-,19+/m0/s1
InChIKeyZSYPSNQJMAWFFK-BXNZUYAZSA-N
MW358.48 g/mol
LogP3.21
Rot. Bonds12

About 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal

3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal (PubChem CID 89079320) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal.

Molecular Properties

Compound Name3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal
PubChem CID89079320
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal
SMILESCCCCOC[C@@]1(CCC=O)O[C@@H]2OC(C)(C)OC2C1OCCCC
InChIInChI=1S/C19H34O6/c1-5-7-12-21-14-19(10-9-11-20)16(22-13-8-6-2)15-17(25-19)24-18(3,4)23-15/h11,15-17H,5-10,12-14H2,1-4H3/t15?,16?,17-,19+/m0/s1
InChIKeyZSYPSNQJMAWFFK-BXNZUYAZSA-N
XLogP3.21
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal?
The IUPAC name of 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal (CID 89079320) is 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal.
What is the SMILES notation for 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal?
The canonical SMILES for 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal is CCCCOC[C@@]1(CCC=O)O[C@@H]2OC(C)(C)OC2C1OCCCC.
What is the InChIKey of 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal?
The InChIKey is ZSYPSNQJMAWFFK-BXNZUYAZSA-N. The full InChI is InChI=1S/C19H34O6/c1-5-7-12-21-14-19(10-9-11-20)16(22-13-8-6-2)15-17(25-19)24-18(3,4)23-15/h11,15-17H,5-10,12-14H2,1-4H3/t15?,16?,17-,19+/m0/s1.
What are the key properties of 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal?
3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal has a molecular weight of 358.48 g/mol, XLogP of 3.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanal is sourced from PubChem (CID 89079320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).