(1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde

C12H18O3 — CID 89150468

IUPAC(1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde
SMILESC=C[C@@H]1O[C@]2(C)CC[C@@H](C=O)[C@H](O2)[C@H]1C
InChIInChI=1S/C12H18O3/c1-4-10-8(2)11-9(7-13)5-6-12(3,14-10)15-11/h4,7-11H,1,5-6H2,2-3H3/t8-,9-,10-,11+,12-/m0/s1
InChIKeyFNDUWBCFWMRMJS-NGDQXYMTSA-N
MW210.27 g/mol
LogP1.92
Rot. Bonds2

About (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde

(1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde (PubChem CID 89150468) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde.

Molecular Properties

Compound Name(1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde
PubChem CID89150468
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde
SMILESC=C[C@@H]1O[C@]2(C)CC[C@@H](C=O)[C@H](O2)[C@H]1C
InChIInChI=1S/C12H18O3/c1-4-10-8(2)11-9(7-13)5-6-12(3,14-10)15-11/h4,7-11H,1,5-6H2,2-3H3/t8-,9-,10-,11+,12-/m0/s1
InChIKeyFNDUWBCFWMRMJS-NGDQXYMTSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde?
The IUPAC name of (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde (CID 89150468) is (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde.
What is the SMILES notation for (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde?
The canonical SMILES for (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde is C=C[C@@H]1O[C@]2(C)CC[C@@H](C=O)[C@H](O2)[C@H]1C.
What is the InChIKey of (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde?
The InChIKey is FNDUWBCFWMRMJS-NGDQXYMTSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-10-8(2)11-9(7-13)5-6-12(3,14-10)15-11/h4,7-11H,1,5-6H2,2-3H3/t8-,9-,10-,11+,12-/m0/s1.
What are the key properties of (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde?
(1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde has a molecular weight of 210.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde is sourced from PubChem (CID 89150468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).