9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal

C17H28O5 — CID 57379688

IUPAC9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
SMILESCC12C[C@](C)(CCCCCCCCC=O)OOC1CC(=O)O2
InChIInChI=1S/C17H28O5/c1-16(10-8-6-4-3-5-7-9-11-18)13-17(2)14(21-22-16)12-15(19)20-17/h11,14H,3-10,12-13H2,1-2H3/t14?,16-,17?/m0/s1
InChIKeyCQXQHHKFEUMMDH-WIHSUSGWSA-N
MW312.41 g/mol
LogP3.49
Rot. Bonds9

About 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal

9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal (PubChem CID 57379688) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal.

Molecular Properties

Compound Name9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
PubChem CID57379688
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
SMILESCC12C[C@](C)(CCCCCCCCC=O)OOC1CC(=O)O2
InChIInChI=1S/C17H28O5/c1-16(10-8-6-4-3-5-7-9-11-18)13-17(2)14(21-22-16)12-15(19)20-17/h11,14H,3-10,12-13H2,1-2H3/t14?,16-,17?/m0/s1
InChIKeyCQXQHHKFEUMMDH-WIHSUSGWSA-N
XLogP3.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal?
The IUPAC name of 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal (CID 57379688) is 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal.
What is the SMILES notation for 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal?
The canonical SMILES for 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal is CC12C[C@](C)(CCCCCCCCC=O)OOC1CC(=O)O2.
What is the InChIKey of 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal?
The InChIKey is CQXQHHKFEUMMDH-WIHSUSGWSA-N. The full InChI is InChI=1S/C17H28O5/c1-16(10-8-6-4-3-5-7-9-11-18)13-17(2)14(21-22-16)12-15(19)20-17/h11,14H,3-10,12-13H2,1-2H3/t14?,16-,17?/m0/s1.
What are the key properties of 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal?
9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal has a molecular weight of 312.41 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal is sourced from PubChem (CID 57379688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).