[1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate

C15H22O3 — CID 11687454

IUPAC[1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
SMILESCC(=O)OC(=C(C)C)[C@@H]1[C@H]2[C@H]3C[C@H](C[C@H]3CO)[C@@H]12
InChIInChI=1S/C15H22O3/c1-7(2)15(18-8(3)17)14-12-9-4-10(6-16)11(5-9)13(12)14/h9-14,16H,4-6H2,1-3H3/t9-,10-,11-,12+,13-,14-/m0/s1
InChIKeyFNBTXOUGIQPKDZ-GAURVVSWSA-N
MW250.34 g/mol
LogP2.35
Rot. Bonds3

About [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate

[1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate (PubChem CID 11687454) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate.

Molecular Properties

Compound Name[1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
PubChem CID11687454
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
SMILESCC(=O)OC(=C(C)C)[C@@H]1[C@H]2[C@H]3C[C@H](C[C@H]3CO)[C@@H]12
InChIInChI=1S/C15H22O3/c1-7(2)15(18-8(3)17)14-12-9-4-10(6-16)11(5-9)13(12)14/h9-14,16H,4-6H2,1-3H3/t9-,10-,11-,12+,13-,14-/m0/s1
InChIKeyFNBTXOUGIQPKDZ-GAURVVSWSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate with MolForge

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Related Compounds

[1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
CID 11658976
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate
CID 11524042
ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethanol
CID 159961877
2-(6-tricyclo[3.2.1.03,8]octanyl)ethanethiol
CID 142340205
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)acetic acid
CID 122451932
(6-amino-2-bicyclo[2.2.0]hexanyl)methanol
CID 171034756
methyl (9-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl carbonate
CID 156801086
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate?
The IUPAC name of [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate (CID 11687454) is [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate.
What is the SMILES notation for [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate?
The canonical SMILES for [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate is CC(=O)OC(=C(C)C)[C@@H]1[C@H]2[C@H]3C[C@H](C[C@H]3CO)[C@@H]12.
What is the InChIKey of [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate?
The InChIKey is FNBTXOUGIQPKDZ-GAURVVSWSA-N. The full InChI is InChI=1S/C15H22O3/c1-7(2)15(18-8(3)17)14-12-9-4-10(6-16)11(5-9)13(12)14/h9-14,16H,4-6H2,1-3H3/t9-,10-,11-,12+,13-,14-/m0/s1.
What are the key properties of [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate?
[1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate has a molecular weight of 250.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate is sourced from PubChem (CID 11687454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).