(1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde

C15H22O — CID 163067391

IUPAC(1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
SMILESC[C@]12CC=C(C=O)[C@H](C1)[C@@]1(C)CCC[C@@]21C
InChIInChI=1S/C15H22O/c1-13-8-5-11(10-16)12(9-13)14(2)6-4-7-15(13,14)3/h5,10,12H,4,6-9H2,1-3H3/t12-,13-,14+,15-/m0/s1
InChIKeyGVADVPQNXLRSBB-XQLPTFJDSA-N
MW218.34 g/mol
LogP3.74
Rot. Bonds1

About (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde

(1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde (PubChem CID 163067391) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
PubChem CID163067391
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
SMILESC[C@]12CC=C(C=O)[C@H](C1)[C@@]1(C)CCC[C@@]21C
InChIInChI=1S/C15H22O/c1-13-8-5-11(10-16)12(9-13)14(2)6-4-7-15(13,14)3/h5,10,12H,4,6-9H2,1-3H3/t12-,13-,14+,15-/m0/s1
InChIKeyGVADVPQNXLRSBB-XQLPTFJDSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Isovelleral
CID 37839
Cedrenone
CID 13335685
6-epi-ophiobolin N
CID 11152858
Cycloprop[e]indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aalpha,3abeta,6abeta,6balpha)-(+)-
CID 326993
1H-Indenecarboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl-
CID 175612
Cedrenal
CID 21724006
(3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161274
1,4-Dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 72786469
Iso-isovelleral
CID 163806
Pentalen-13-al
CID 56927808
(1S,5S)-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene-8-carbaldehyde
CID 118730780
Pulicaral
CID 189696

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
The IUPAC name of (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde (CID 163067391) is (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde.
What is the SMILES notation for (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
The canonical SMILES for (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde is C[C@]12CC=C(C=O)[C@H](C1)[C@@]1(C)CCC[C@@]21C.
What is the InChIKey of (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
The InChIKey is GVADVPQNXLRSBB-XQLPTFJDSA-N. The full InChI is InChI=1S/C15H22O/c1-13-8-5-11(10-16)12(9-13)14(2)6-4-7-15(13,14)3/h5,10,12H,4,6-9H2,1-3H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
(1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde has a molecular weight of 218.34 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde is sourced from PubChem (CID 163067391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).