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

C12H18O3 — CID 162836430

IUPAC(1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@H]2CC[C@@](C=O)(C1(C)C)[C@]2(O)OC
InChIInChI=1S/C12H18O3/c1-8-9-5-6-11(7-13,10(8,2)3)12(9,14)15-4/h7,9,14H,1,5-6H2,2-4H3/t9-,11-,12-/m1/s1
InChIKeySRAPXHVQTQUNOU-YUSALJHKSA-N
MW210.27 g/mol
LogP1.51
Rot. Bonds2

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

(1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 162836430) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID162836430
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@H]2CC[C@@](C=O)(C1(C)C)[C@]2(O)OC
InChIInChI=1S/C12H18O3/c1-8-9-5-6-11(7-13,10(8,2)3)12(9,14)15-4/h7,9,14H,1,5-6H2,2-4H3/t9-,11-,12-/m1/s1
InChIKeySRAPXHVQTQUNOU-YUSALJHKSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid
CID 71722560
3-(7-Methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
CID 162826072
3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
CID 162826073
7-Hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162828471
(1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162828472
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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of (1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (CID 162836430) is (1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for (1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for (1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is C=C1[C@H]2CC[C@@](C=O)(C1(C)C)[C@]2(O)OC.
What is the InChIKey of (1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is SRAPXHVQTQUNOU-YUSALJHKSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-9-5-6-11(7-13,10(8,2)3)12(9,14)15-4/h7,9,14H,1,5-6H2,2-4H3/t9-,11-,12-/m1/s1.
What are the key properties of (1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
(1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 210.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 162836430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).