(1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde

C13H20O4 — CID 162828472

IUPAC(1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@H]2[C@@H](CO)C[C@@](C=O)(C1(C)C)[C@]2(O)OC
InChIInChI=1S/C13H20O4/c1-8-10-9(6-14)5-12(7-15,11(8,2)3)13(10,16)17-4/h7,9-10,14,16H,1,5-6H2,2-4H3/t9-,10+,12-,13-/m1/s1
InChIKeyQFSPJLMXSOXHDM-LYIQGSDWSA-N
MW240.30 g/mol
LogP0.73
Rot. Bonds3

About (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde

(1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 162828472) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID162828472
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@H]2[C@@H](CO)C[C@@](C=O)(C1(C)C)[C@]2(O)OC
InChIInChI=1S/C13H20O4/c1-8-10-9(6-14)5-12(7-15,11(8,2)3)13(10,16)17-4/h7,9-10,14,16H,1,5-6H2,2-4H3/t9-,10+,12-,13-/m1/s1
InChIKeyQFSPJLMXSOXHDM-LYIQGSDWSA-N
XLogP0.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-Hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162828471
10-(Hydroxymethyl)-9-methoxy-3-methyl-2-methylidenetricyclo[5.2.1.03,8]decane-8-carbaldehyde
CID 162828770
(1R,3S,7R,8R,9R,10R)-10-(hydroxymethyl)-9-methoxy-3-methyl-2-methylidenetricyclo[5.2.1.03,8]decane-8-carbaldehyde
CID 162828771
2-Cyclopentyl-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162829754
(1S,2R,4R,5S,7S)-2-cyclopentyl-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162829755
3-(7-Hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
CID 162830511
3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
CID 162830512
7-Hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162836429
(1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162836430
3-[7-Hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
CID 162838027
3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
CID 162838028
5-(Hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162890875

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (CID 162828472) is (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is C=C1[C@H]2[C@@H](CO)C[C@@](C=O)(C1(C)C)[C@]2(O)OC.
What is the InChIKey of (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is QFSPJLMXSOXHDM-LYIQGSDWSA-N. The full InChI is InChI=1S/C13H20O4/c1-8-10-9(6-14)5-12(7-15,11(8,2)3)13(10,16)17-4/h7,9-10,14,16H,1,5-6H2,2-4H3/t9-,10+,12-,13-/m1/s1.
What are the key properties of (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
(1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 240.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 162828472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).