[(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate

C22H34O3 — CID 118736649

IUPAC[(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate
SMILESC=C(C/C=C/C(C)(C)O)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-13(8-7-11-21(4,5)24)16-12-18(25-15(3)23)22(6)17-10-9-14(2)19(17)20(16)22/h7,11,14,16-20,24H,1,8-10,12H2,2-6H3/b11-7+/t14-,16+,17+,18-,19-,20+,22+/m1/s1
InChIKeyZEEQHLSDIXVRQY-AWSVRUDUSA-N
MW346.51 g/mol
LogP4.51
Rot. Bonds5

About [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate

[(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate (PubChem CID 118736649) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate
PubChem CID118736649
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate
SMILESC=C(C/C=C/C(C)(C)O)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-13(8-7-11-21(4,5)24)16-12-18(25-15(3)23)22(6)17-10-9-14(2)19(17)20(16)22/h7,11,14,16-20,24H,1,8-10,12H2,2-6H3/b11-7+/t14-,16+,17+,18-,19-,20+,22+/m1/s1
InChIKeyZEEQHLSDIXVRQY-AWSVRUDUSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate?
The IUPAC name of [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate (CID 118736649) is [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate.
What is the SMILES notation for [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate?
The canonical SMILES for [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate is C=C(C/C=C/C(C)(C)O)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12.
What is the InChIKey of [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate?
The InChIKey is ZEEQHLSDIXVRQY-AWSVRUDUSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(8-7-11-21(4,5)24)16-12-18(25-15(3)23)22(6)17-10-9-14(2)19(17)20(16)22/h7,11,14,16-20,24H,1,8-10,12H2,2-6H3/b11-7+/t14-,16+,17+,18-,19-,20+,22+/m1/s1.
What are the key properties of [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate?
[(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate has a molecular weight of 346.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate is sourced from PubChem (CID 118736649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).