[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate

C22H32O3 — CID 163056766

IUPAC[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
SMILESC=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@H]2C(C=O)=CC[C@@H]1[C@H]2OC(C)=O
InChIInChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)19-11-9-16(4)20-12-10-18(13-23)21(19)22(20)25-17(5)24/h7,10,13,15,19-22H,4,6,8-9,11-12H2,1-3,5H3/t15-,19+,20+,21-,22-/m1/s1
InChIKeySBNUGTOVRAJHEA-MPRQEMDOSA-N
MW344.50 g/mol
LogP5.03
Rot. Bonds6

About [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate

[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate (PubChem CID 163056766) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate.

Molecular Properties

Compound Name[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
PubChem CID163056766
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
SMILESC=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@H]2C(C=O)=CC[C@@H]1[C@H]2OC(C)=O
InChIInChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)19-11-9-16(4)20-12-10-18(13-23)21(19)22(20)25-17(5)24/h7,10,13,15,19-22H,4,6,8-9,11-12H2,1-3,5H3/t15-,19+,20+,21-,22-/m1/s1
InChIKeySBNUGTOVRAJHEA-MPRQEMDOSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
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

[(1R,4S,6R,10R)-7-formyl-4-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 162973994
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
CID 101316750
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
[6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylhept-2-en-4-yl] acetate
CID 22832205
(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 149356934
[(1R)-3-methylcyclohex-2-en-1-yl] (3R)-3,7-dimethyloct-6-enoate
CID 10849244
[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate
CID 162880334
[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
CID 163020767

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate?
The IUPAC name of [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate (CID 163056766) is [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate.
What is the SMILES notation for [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate?
The canonical SMILES for [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate is C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@H]2C(C=O)=CC[C@@H]1[C@H]2OC(C)=O.
What is the InChIKey of [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate?
The InChIKey is SBNUGTOVRAJHEA-MPRQEMDOSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)19-11-9-16(4)20-12-10-18(13-23)21(19)22(20)25-17(5)24/h7,10,13,15,19-22H,4,6,8-9,11-12H2,1-3,5H3/t15-,19+,20+,21-,22-/m1/s1.
What are the key properties of [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate?
[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate has a molecular weight of 344.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate is sourced from PubChem (CID 163056766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).