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

C17H26O3 — CID 162926238

IUPAC(1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@H]2[C@H](CO)C[C@](C=O)([C@H]2OC)[C@]1(C)C1CCCC1
InChIInChI=1S/C17H26O3/c1-11-14-12(9-18)8-17(10-19,15(14)20-3)16(11,2)13-6-4-5-7-13/h10,12-15,18H,1,4-9H2,2-3H3/t12-,14-,15-,16-,17-/m0/s1
InChIKeyIKOCTVOXCCKIMD-SRQBIAJPSA-N
MW278.39 g/mol
LogP2.58
Rot. Bonds4

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

(1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 162926238) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID162926238
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@H]2[C@H](CO)C[C@](C=O)([C@H]2OC)[C@]1(C)C1CCCC1
InChIInChI=1S/C17H26O3/c1-11-14-12(9-18)8-17(10-19,15(14)20-3)16(11,2)13-6-4-5-7-13/h10,12-15,18H,1,4-9H2,2-3H3/t12-,14-,15-,16-,17-/m0/s1
InChIKeyIKOCTVOXCCKIMD-SRQBIAJPSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one
CID 10520592
(1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde
CID 101212249
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
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of (1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (CID 162926238) is (1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for (1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for (1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is C=C1[C@H]2[C@H](CO)C[C@](C=O)([C@H]2OC)[C@]1(C)C1CCCC1.
What is the InChIKey of (1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is IKOCTVOXCCKIMD-SRQBIAJPSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-14-12(9-18)8-17(10-19,15(14)20-3)16(11,2)13-6-4-5-7-13/h10,12-15,18H,1,4-9H2,2-3H3/t12-,14-,15-,16-,17-/m0/s1.
What are the key properties of (1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
(1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 278.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,7S)-2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 162926238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).