(1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde

C18H26O3 — CID 11000774

IUPAC(1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde
SMILESC=C1C[C@@H]2OC(C)(C)[C@H](C=O)[C@H]2C(=O)C[C@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C18H26O3/c1-10-5-6-12-11(2)7-16-17(15(20)8-13(10)12)14(9-19)18(3,4)21-16/h9-10,12-14,16-17H,2,5-8H2,1,3-4H3/t10-,12+,13+,14-,16+,17+/m1/s1
InChIKeySNNZASMLCOZGIF-HFCAQADZSA-N
MW290.40 g/mol
LogP3.18
Rot. Bonds1

About (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde

(1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde (PubChem CID 11000774) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde.

Molecular Properties

Compound Name(1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde
PubChem CID11000774
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde
SMILESC=C1C[C@@H]2OC(C)(C)[C@H](C=O)[C@H]2C(=O)C[C@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C18H26O3/c1-10-5-6-12-11(2)7-16-17(15(20)8-13(10)12)14(9-19)18(3,4)21-16/h9-10,12-14,16-17H,2,5-8H2,1,3-4H3/t10-,12+,13+,14-,16+,17+/m1/s1
InChIKeySNNZASMLCOZGIF-HFCAQADZSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.18
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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Related Compounds

(1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one
CID 15812712
(5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde
CID 11096182
1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone
CID 15253226
(1R,4S,7R,8R,11S,12R)-7-ethenyl-6,6,12-trimethyl-2-methylidene-5-oxatricyclo[9.3.0.04,8]tetradecan-9-one
CID 101710241

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde?
The IUPAC name of (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde (CID 11000774) is (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde.
What is the SMILES notation for (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde?
The canonical SMILES for (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde is C=C1C[C@@H]2OC(C)(C)[C@H](C=O)[C@H]2C(=O)C[C@H]2[C@H](C)CC[C@@H]12.
What is the InChIKey of (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde?
The InChIKey is SNNZASMLCOZGIF-HFCAQADZSA-N. The full InChI is InChI=1S/C18H26O3/c1-10-5-6-12-11(2)7-16-17(15(20)8-13(10)12)14(9-19)18(3,4)21-16/h9-10,12-14,16-17H,2,5-8H2,1,3-4H3/t10-,12+,13+,14-,16+,17+/m1/s1.
What are the key properties of (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde?
(1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde has a molecular weight of 290.40 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde is sourced from PubChem (CID 11000774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).