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

C12H18O2 — CID 162837265

IUPAC(1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@@H]2C[C@@](C=O)(C[C@@H]2CO)C1(C)C
InChIInChI=1S/C12H18O2/c1-8-10-5-12(7-14,11(8,2)3)4-9(10)6-13/h7,9-10,13H,1,4-6H2,2-3H3/t9-,10+,12-/m1/s1
InChIKeyISUPFLLMLYKTEX-JFGNBEQYSA-N
MW194.27 g/mol
LogP1.79
Rot. Bonds2

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

(1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 162837265) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID162837265
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@@H]2C[C@@](C=O)(C[C@@H]2CO)C1(C)C
InChIInChI=1S/C12H18O2/c1-8-10-5-12(7-14,11(8,2)3)4-9(10)6-13/h7,9-10,13H,1,4-6H2,2-3H3/t9-,10+,12-/m1/s1
InChIKeyISUPFLLMLYKTEX-JFGNBEQYSA-N
XLogP1.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.79
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

Lubimin
CID 442383
(2R,5S,6R,8S,10R)-8-Hydroxy-10-methyl-2-(1-methylethenyl)spiro(4.5)decane-6-carboxaldehyde
CID 21594965
8-Hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
CID 3504626
6-(Hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decan-8-one
CID 14258983
(3S,5R,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
CID 162916893
(3R,5R,6R,8R,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
CID 162916894
(3R,5R,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
CID 163187622
(1R,7R)-7-(hydroxymethyl)-3,3-dimethyl-8-methylidenetricyclo[5.4.0.02,9]undecan-10-one
CID 172463918
2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane-1-carboxylic acid
CID 3637451
2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid
CID 12037803
(3S,5S,6R,8S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
CID 134865930
(3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one
CID 135045786

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of (1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (CID 162837265) is (1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for (1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for (1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is C=C1[C@@H]2C[C@@](C=O)(C[C@@H]2CO)C1(C)C.
What is the InChIKey of (1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is ISUPFLLMLYKTEX-JFGNBEQYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-10-5-12(7-14,11(8,2)3)4-9(10)6-13/h7,9-10,13H,1,4-6H2,2-3H3/t9-,10+,12-/m1/s1.
What are the key properties of (1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
(1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 194.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 162837265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).