(1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde

C15H22O5 — CID 73355959

IUPAC(1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde
SMILESC[C@@H]1CC[C@H]2[C@H](C=O)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C15H22O5/c1-9-3-4-12-10(7-16)8-17-13-15(12)11(9)5-6-14(2,18-13)19-20-15/h7,9-13H,3-6,8H2,1-2H3/t9-,10-,11+,12+,13-,14+,15-/m1/s1
InChIKeyVRMYRVPDAQKFHJ-BXPKWHOZSA-N
MW282.34 g/mol
LogP2.05
Rot. Bonds1

About (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde

(1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde (PubChem CID 73355959) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde.

Molecular Properties

Compound Name(1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde
PubChem CID73355959
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde
SMILESC[C@@H]1CC[C@H]2[C@H](C=O)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C15H22O5/c1-9-3-4-12-10(7-16)8-17-13-15(12)11(9)5-6-14(2,18-13)19-20-15/h7,9-13H,3-6,8H2,1-2H3/t9-,10-,11+,12+,13-,14+,15-/m1/s1
InChIKeyVRMYRVPDAQKFHJ-BXPKWHOZSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde with MolForge

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Related Compounds

(1R,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166149740
ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 176680069
(1R,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1S,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 158180461
(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835
(1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one
CID 10378335
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid
CID 102573366
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
CID 53493829
(1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 126550629
(1R,4R,5R,8R,9S,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 124769751

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde?
The IUPAC name of (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde (CID 73355959) is (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde.
What is the SMILES notation for (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde?
The canonical SMILES for (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde is C[C@@H]1CC[C@H]2[C@H](C=O)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde?
The InChIKey is VRMYRVPDAQKFHJ-BXPKWHOZSA-N. The full InChI is InChI=1S/C15H22O5/c1-9-3-4-12-10(7-16)8-17-13-15(12)11(9)5-6-14(2,18-13)19-20-15/h7,9-13H,3-6,8H2,1-2H3/t9-,10-,11+,12+,13-,14+,15-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde?
(1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde has a molecular weight of 282.34 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde is sourced from PubChem (CID 73355959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).