(1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde

C17H26O5 — CID 134937698

IUPAC(1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCCCCCCCCC(=O)C1C(C=O)C[C@H]2[C@H]3OO[C@H](O3)[C@@H]12
InChIInChI=1S/C17H26O5/c1-2-3-4-5-6-7-8-13(19)14-11(10-18)9-12-15(14)17-20-16(12)21-22-17/h10-12,14-17H,2-9H2,1H3/t11?,12-,14?,15-,16-,17+/m1/s1
InChIKeyMJCLYWHRSMFHPN-YSMPQMARSA-N
MW310.39 g/mol
LogP3.02
Rot. Bonds9

About (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde

(1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (PubChem CID 134937698) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
PubChem CID134937698
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCCCCCCCCC(=O)C1C(C=O)C[C@H]2[C@H]3OO[C@H](O3)[C@@H]12
InChIInChI=1S/C17H26O5/c1-2-3-4-5-6-7-8-13(19)14-11(10-18)9-12-15(14)17-20-16(12)21-22-17/h10-12,14-17H,2-9H2,1H3/t11?,12-,14?,15-,16-,17+/m1/s1
InChIKeyMJCLYWHRSMFHPN-YSMPQMARSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.02
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 (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The IUPAC name of (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (CID 134937698) is (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.
What is the SMILES notation for (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The canonical SMILES for (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is CCCCCCCCC(=O)C1C(C=O)C[C@H]2[C@H]3OO[C@H](O3)[C@@H]12.
What is the InChIKey of (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The InChIKey is MJCLYWHRSMFHPN-YSMPQMARSA-N. The full InChI is InChI=1S/C17H26O5/c1-2-3-4-5-6-7-8-13(19)14-11(10-18)9-12-15(14)17-20-16(12)21-22-17/h10-12,14-17H,2-9H2,1H3/t11?,12-,14?,15-,16-,17+/m1/s1.
What are the key properties of (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
(1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde has a molecular weight of 310.39 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is sourced from PubChem (CID 134937698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).