(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde

C12H18O2 — CID 101496610

IUPAC(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde
SMILESCO[C@H]1C[C@@H]2[C@@H](C=C(C=O)C2(C)C)C1
InChIInChI=1S/C12H18O2/c1-12(2)9(7-13)4-8-5-10(14-3)6-11(8)12/h4,7-8,10-11H,5-6H2,1-3H3/t8-,10+,11+/m0/s1
InChIKeyZJHKYZJTJKZJEM-JMJZKYOTSA-N
MW194.27 g/mol
LogP2.19
Rot. Bonds2

About (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde

(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde (PubChem CID 101496610) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde.

Molecular Properties

Compound Name(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde
PubChem CID101496610
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde
SMILESCO[C@H]1C[C@@H]2[C@@H](C=C(C=O)C2(C)C)C1
InChIInChI=1S/C12H18O2/c1-12(2)9(7-13)4-8-5-10(14-3)6-11(8)12/h4,7-8,10-11H,5-6H2,1-3H3/t8-,10+,11+/m0/s1
InChIKeyZJHKYZJTJKZJEM-JMJZKYOTSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde with MolForge

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Related Compounds

(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
5-(Oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde
CID 87370337
(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 10560211
5-(methoxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]cyclopenta-1,3-diene-1-carbaldehyde
CID 14829894
5,5-Bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one
CID 101210904
(3aR,6aR)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 101688768
2-[(3aR,4R,5S,7aR)-2-methoxy-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]acetaldehyde
CID 101771316
(3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one
CID 102044631
1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one
CID 102044633
(3bS,5S,6aR)-5-methoxy-7,7-dimethyl-3,3b,4,5,6,6a-hexahydro-2H-cyclopenta[a]pentalen-1-one
CID 102044634
(5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
CID 132566880

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde?
The IUPAC name of (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde (CID 101496610) is (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde.
What is the SMILES notation for (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde?
The canonical SMILES for (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde is CO[C@H]1C[C@@H]2[C@@H](C=C(C=O)C2(C)C)C1.
What is the InChIKey of (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde?
The InChIKey is ZJHKYZJTJKZJEM-JMJZKYOTSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2)9(7-13)4-8-5-10(14-3)6-11(8)12/h4,7-8,10-11H,5-6H2,1-3H3/t8-,10+,11+/m0/s1.
What are the key properties of (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde?
(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde has a molecular weight of 194.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde is sourced from PubChem (CID 101496610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).