[(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate

C17H28O3 — CID 15381634

IUPAC[(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(\C)C[C@@H](O)/C=C(\C)CC[C@H]1C(C)C
InChIInChI=1S/C17H28O3/c1-11(2)16-7-6-12(3)8-15(19)9-13(4)10-17(16)20-14(5)18/h8,10-11,15-17,19H,6-7,9H2,1-5H3/b12-8+,13-10+/t15-,16-,17-/m0/s1
InChIKeyTUFBSGOKIXSNFU-TWZHSAQGSA-N
MW280.41 g/mol
LogP3.63
Rot. Bonds2

About [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate

[(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate (PubChem CID 15381634) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate
PubChem CID15381634
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(\C)C[C@@H](O)/C=C(\C)CC[C@H]1C(C)C
InChIInChI=1S/C17H28O3/c1-11(2)16-7-6-12(3)8-15(19)9-13(4)10-17(16)20-14(5)18/h8,10-11,15-17,19H,6-7,9H2,1-5H3/b12-8+,13-10+/t15-,16-,17-/m0/s1
InChIKeyTUFBSGOKIXSNFU-TWZHSAQGSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate?
The IUPAC name of [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate (CID 15381634) is [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate.
What is the SMILES notation for [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate?
The canonical SMILES for [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate is CC(=O)O[C@H]1/C=C(\C)C[C@@H](O)/C=C(\C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate?
The InChIKey is TUFBSGOKIXSNFU-TWZHSAQGSA-N. The full InChI is InChI=1S/C17H28O3/c1-11(2)16-7-6-12(3)8-15(19)9-13(4)10-17(16)20-14(5)18/h8,10-11,15-17,19H,6-7,9H2,1-5H3/b12-8+,13-10+/t15-,16-,17-/m0/s1.
What are the key properties of [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate?
[(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,5R,6E,10S)-5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl] acetate is sourced from PubChem (CID 15381634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).