3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal

C14H22O4 — CID 162838028

IUPAC3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1[C@H]2[C@@H](CO)C[C@H]([C@]2(O)OC)[C@]1(C)CCC=O
InChIInChI=1S/C14H22O4/c1-9-12-10(8-16)7-11(14(12,17)18-3)13(9,2)5-4-6-15/h6,10-12,16-17H,1,4-5,7-8H2,2-3H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyAAFSBWJDHHAFFN-HTOAHKCRSA-N
MW254.33 g/mol
LogP1.12
Rot. Bonds5

About 3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal

3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal (PubChem CID 162838028) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
PubChem CID162838028
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1[C@H]2[C@@H](CO)C[C@H]([C@]2(O)OC)[C@]1(C)CCC=O
InChIInChI=1S/C14H22O4/c1-9-12-10(8-16)7-11(14(12,17)18-3)13(9,2)5-4-6-15/h6,10-12,16-17H,1,4-5,7-8H2,2-3H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyAAFSBWJDHHAFFN-HTOAHKCRSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The IUPAC name of 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) is 3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal.
What is the SMILES notation for 3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The canonical SMILES for 3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is C=C1[C@H]2[C@@H](CO)C[C@H]([C@]2(O)OC)[C@]1(C)CCC=O.
What is the InChIKey of 3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The InChIKey is AAFSBWJDHHAFFN-HTOAHKCRSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-12-10(8-16)7-11(14(12,17)18-3)13(9,2)5-4-6-15/h6,10-12,16-17H,1,4-5,7-8H2,2-3H3/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of 3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal has a molecular weight of 254.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is sourced from PubChem (CID 162838028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).