(1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde

C20H26O4 — CID 91505862

IUPAC(1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde
SMILESCC1=C[C@@H]2OC(=O)C(C)=C2CCC(C=O)=CCC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H26O4/c1-13-6-9-18-20(3,24-18)10-4-5-15(12-21)7-8-16-14(2)19(22)23-17(16)11-13/h5,11-12,17-18H,4,6-10H2,1-3H3/t17-,18-,20-/m0/s1
InChIKeyGBVIWXZUPMCCRB-BJLQDIEVSA-N
MW330.42 g/mol
LogP3.81
Rot. Bonds1

About (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde

(1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde (PubChem CID 91505862) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde.

Molecular Properties

Compound Name(1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde
PubChem CID91505862
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde
SMILESCC1=C[C@@H]2OC(=O)C(C)=C2CCC(C=O)=CCC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H26O4/c1-13-6-9-18-20(3,24-18)10-4-5-15(12-21)7-8-16-14(2)19(22)23-17(16)11-13/h5,11-12,17-18H,4,6-10H2,1-3H3/t17-,18-,20-/m0/s1
InChIKeyGBVIWXZUPMCCRB-BJLQDIEVSA-N
XLogP3.81
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde with MolForge

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Related Compounds

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(1S,2E,6S,8S,11Z)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde
CID 10903636
3,8,12,16-Tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 317613
[(1R,2R,3E,5S,7E,11R)-8-formyl-1,5-dimethyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 154708215
Crassocolide F
CID 11995282
(1S,2E,6R,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 14586904
(1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid
CID 46881214

Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde?
The IUPAC name of (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde (CID 91505862) is (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde.
What is the SMILES notation for (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde?
The canonical SMILES for (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde is CC1=C[C@@H]2OC(=O)C(C)=C2CCC(C=O)=CCC[C@]2(C)O[C@H]2CC1.
What is the InChIKey of (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde?
The InChIKey is GBVIWXZUPMCCRB-BJLQDIEVSA-N. The full InChI is InChI=1S/C20H26O4/c1-13-6-9-18-20(3,24-18)10-4-5-15(12-21)7-8-16-14(2)19(22)23-17(16)11-13/h5,11-12,17-18H,4,6-10H2,1-3H3/t17-,18-,20-/m0/s1.
What are the key properties of (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde?
(1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde has a molecular weight of 330.42 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde is sourced from PubChem (CID 91505862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).