[(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate

C17H26O3 — CID 163185075

IUPAC[(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate
SMILESC=C(CO)[C@@H]1CC[C@@H](C)[C@@H]2CCC(COC(C)=O)=C[C@H]21
InChIInChI=1S/C17H26O3/c1-11-4-6-16(12(2)9-18)17-8-14(5-7-15(11)17)10-20-13(3)19/h8,11,15-18H,2,4-7,9-10H2,1,3H3/t11-,15+,16+,17-/m1/s1
InChIKeyBJAQLHCVKDXVKX-PWBULWKKSA-N
MW278.39 g/mol
LogP3.10
Rot. Bonds4

About [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate

[(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate (PubChem CID 163185075) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate
PubChem CID163185075
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate
SMILESC=C(CO)[C@@H]1CC[C@@H](C)[C@@H]2CCC(COC(C)=O)=C[C@H]21
InChIInChI=1S/C17H26O3/c1-11-4-6-16(12(2)9-18)17-8-14(5-7-15(11)17)10-20-13(3)19/h8,11,15-18H,2,4-7,9-10H2,1,3H3/t11-,15+,16+,17-/m1/s1
InChIKeyBJAQLHCVKDXVKX-PWBULWKKSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.10
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 [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate (CID 163185075) is [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate is C=C(CO)[C@@H]1CC[C@@H](C)[C@@H]2CCC(COC(C)=O)=C[C@H]21.
What is the InChIKey of [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate?
The InChIKey is BJAQLHCVKDXVKX-PWBULWKKSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-4-6-16(12(2)9-18)17-8-14(5-7-15(11)17)10-20-13(3)19/h8,11,15-18H,2,4-7,9-10H2,1,3H3/t11-,15+,16+,17-/m1/s1.
What are the key properties of [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate?
[(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate has a molecular weight of 278.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,8R,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 163185075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).