Madolin A

C15H22O2 — CID 10561685

IUPAC(1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
SMILESC[C@@]12CC[C@@H]3[C@@H](C3(C)C)/C=C(\CC[C@H]1O2)/C=O
InChIInChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3/b10-8+/t11-,12+,13-,15-/m1/s1
InChIKeyZWFIFCRKFITASO-IVYHSSSVSA-N
MW234.33 g/mol
LogP2.60
Rot. Bonds1

About Madolin A

Madolin A (PubChem CID 10561685) has the molecular formula C15H22O2 and a molecular weight of 234.33 g/mol. Its IUPAC name is (1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde.

Molecular Properties

Compound NameMadolin A
PubChem CID10561685
Molecular FormulaC15H22O2
Molecular Weight234.33 g/mol
Exact Mass234.16
IUPAC Name(1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
SMILESC[C@@]12CC[C@@H]3[C@@H](C3(C)C)/C=C(\CC[C@H]1O2)/C=O
InChIInChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3/b10-8+/t11-,12+,13-,15-/m1/s1
InChIKeyZWFIFCRKFITASO-IVYHSSSVSA-N
XLogP2.60
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity382

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Knightal
CID 44480982
(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde
CID 164626242
CID 10040623
CID 10040623
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
Volvalerenal B
CID 46939891
(1S,4Z,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-4-carbaldehyde
CID 155539510
Volvalerenal A
CID 46939890
Volvalerenal C
CID 46939892
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
(1R,4R,6R,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 14606998
(1S,7R,10S)-7-methyl-10-propan-2-yl-11-oxatricyclo[5.4.0.01,10]undec-4-ene-4-carbaldehyde
CID 101617540
(1R,7R,10R)-7-methyl-10-propan-2-yl-11-oxatricyclo[5.4.0.01,10]undec-4-ene-4-carbaldehyde
CID 101617541

Frequently Asked Questions

What is the IUPAC name of Madolin A?
The IUPAC name of Madolin A (CID 10561685) is (1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde.
What is the SMILES notation for Madolin A?
The canonical SMILES for Madolin A is C[C@@]12CC[C@@H]3[C@@H](C3(C)C)/C=C(\CC[C@H]1O2)/C=O.
What is the InChIKey of Madolin A?
The InChIKey is ZWFIFCRKFITASO-IVYHSSSVSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3/b10-8+/t11-,12+,13-,15-/m1/s1.
What are the key properties of Madolin A?
Madolin A has a molecular weight of 234.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Madolin A is sourced from PubChem (CID 10561685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).