(4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde

C15H22O2 — CID 163065963

IUPAC(4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde
SMILESC[C@@H]1CC=C2[C@@H]3[C@H]1C[C@@H](O)[C@@]3(C=O)CC2(C)C
InChIInChI=1S/C15H22O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5,8-10,12-13,17H,4,6-7H2,1-3H3/t9-,10+,12-,13+,15+/m1/s1
InChIKeyPDQCQIKOOSJLFX-OLNSGIQNSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds1

About (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde

(4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde (PubChem CID 163065963) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde
PubChem CID163065963
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde
SMILESC[C@@H]1CC=C2[C@@H]3[C@H]1C[C@@H](O)[C@@]3(C=O)CC2(C)C
InChIInChI=1S/C15H22O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5,8-10,12-13,17H,4,6-7H2,1-3H3/t9-,10+,12-,13+,15+/m1/s1
InChIKeyPDQCQIKOOSJLFX-OLNSGIQNSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,9-dihydroxy-1,5,11-trimethyltricyclo[6.2.1.02,6]undec-2-ene-11-carbaldehyde
CID 58231609
(1R,5R,7R)-7-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 162919839
3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde
CID 163080650
8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 72998777
(8R,9R,10R,13S,14S)-3,17-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
CID 88802518
6-hydroxy-4-methylcyclohexene-1-carbaldehyde
CID 73020671
(4aR,5S,6aS,6aS,6bR,8aS,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
CID 162851539
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 155018088
1-[(2R,5R,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
CID 11230153
4-(2,2,3,6-tetramethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 57129952
[(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate
CID 154735097
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812

Frequently Asked Questions

What is the IUPAC name of (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde?
The IUPAC name of (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde (CID 163065963) is (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde.
What is the SMILES notation for (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde?
The canonical SMILES for (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde is C[C@@H]1CC=C2[C@@H]3[C@H]1C[C@@H](O)[C@@]3(C=O)CC2(C)C.
What is the InChIKey of (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde?
The InChIKey is PDQCQIKOOSJLFX-OLNSGIQNSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5,8-10,12-13,17H,4,6-7H2,1-3H3/t9-,10+,12-,13+,15+/m1/s1.
What are the key properties of (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde?
(4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde is sourced from PubChem (CID 163065963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).