2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate

C17H24O3 — CID 101293634

IUPAC2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate
SMILESC=C1CC[C@H]2C(=C)CC[C@@H](C(=C)COC(C)=O)[C@H](O)[C@@H]12
InChIInChI=1S/C17H24O3/c1-10-5-8-15(12(3)9-20-13(4)18)17(19)16-11(2)6-7-14(10)16/h14-17,19H,1-3,5-9H2,4H3/t14-,15-,16-,17-/m0/s1
InChIKeyILBAHYUERMUZFJ-QAETUUGQSA-N
MW276.38 g/mol
LogP3.02
Rot. Bonds3

About 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate

2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate (PubChem CID 101293634) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate
PubChem CID101293634
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate
SMILESC=C1CC[C@H]2C(=C)CC[C@@H](C(=C)COC(C)=O)[C@H](O)[C@@H]12
InChIInChI=1S/C17H24O3/c1-10-5-8-15(12(3)9-20-13(4)18)17(19)16-11(2)6-7-14(10)16/h14-17,19H,1-3,5-9H2,4H3/t14-,15-,16-,17-/m0/s1
InChIKeyILBAHYUERMUZFJ-QAETUUGQSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.02
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 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate?
The IUPAC name of 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate (CID 101293634) is 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate?
The canonical SMILES for 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate is C=C1CC[C@H]2C(=C)CC[C@@H](C(=C)COC(C)=O)[C@H](O)[C@@H]12.
What is the InChIKey of 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate?
The InChIKey is ILBAHYUERMUZFJ-QAETUUGQSA-N. The full InChI is InChI=1S/C17H24O3/c1-10-5-8-15(12(3)9-20-13(4)18)17(19)16-11(2)6-7-14(10)16/h14-17,19H,1-3,5-9H2,4H3/t14-,15-,16-,17-/m0/s1.
What are the key properties of 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate?
2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate has a molecular weight of 276.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate is sourced from PubChem (CID 101293634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).