(1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde

C20H30O4 — CID 177475194

IUPAC(1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde
SMILESCOCO[C@]1(C)C[C@@H]2O[C@H]1CC/C(C)=C\CC/C(C)=C\C=C\2C=O
InChIInChI=1S/C20H30O4/c1-15-6-5-7-16(2)9-11-19-20(3,23-14-22-4)12-18(24-19)17(13-21)10-8-15/h7-8,10,13,18-19H,5-6,9,11-12,14H2,1-4H3/b15-8-,16-7-,17-10+/t18-,19-,20+/m0/s1
InChIKeyFDABLLRNWOZVNU-ZNHDGMIYSA-N
MW334.46 g/mol
LogP4.11
Rot. Bonds4

About (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde

(1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde (PubChem CID 177475194) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde
PubChem CID177475194
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde
SMILESCOCO[C@]1(C)C[C@@H]2O[C@H]1CC/C(C)=C\CC/C(C)=C\C=C\2C=O
InChIInChI=1S/C20H30O4/c1-15-6-5-7-16(2)9-11-19-20(3,23-14-22-4)12-18(24-19)17(13-21)10-8-15/h7-8,10,13,18-19H,5-6,9,11-12,14H2,1-4H3/b15-8-,16-7-,17-10+/t18-,19-,20+/m0/s1
InChIKeyFDABLLRNWOZVNU-ZNHDGMIYSA-N
XLogP4.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde?
The IUPAC name of (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde (CID 177475194) is (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde.
What is the SMILES notation for (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde?
The canonical SMILES for (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde is COCO[C@]1(C)C[C@@H]2O[C@H]1CC/C(C)=C\CC/C(C)=C\C=C\2C=O.
What is the InChIKey of (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde?
The InChIKey is FDABLLRNWOZVNU-ZNHDGMIYSA-N. The full InChI is InChI=1S/C20H30O4/c1-15-6-5-7-16(2)9-11-19-20(3,23-14-22-4)12-18(24-19)17(13-21)10-8-15/h7-8,10,13,18-19H,5-6,9,11-12,14H2,1-4H3/b15-8-,16-7-,17-10+/t18-,19-,20+/m0/s1.
What are the key properties of (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde?
(1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde has a molecular weight of 334.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde is sourced from PubChem (CID 177475194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).