(1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate

C16H26O5 — CID 163112215

IUPAC(1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate
SMILESCC(=O)OC1CCC2(O)C(O)CCC(C)C2(C)C1C(C)=O
InChIInChI=1S/C16H26O5/c1-9-5-6-13(19)16(20)8-7-12(21-11(3)18)14(10(2)17)15(9,16)4/h9,12-14,19-20H,5-8H2,1-4H3
InChIKeyPGCSMCHPCUTUDH-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.45
Rot. Bonds2

About (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate

(1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate (PubChem CID 163112215) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate
PubChem CID163112215
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate
SMILESCC(=O)OC1CCC2(O)C(O)CCC(C)C2(C)C1C(C)=O
InChIInChI=1S/C16H26O5/c1-9-5-6-13(19)16(20)8-7-12(21-11(3)18)14(10(2)17)15(9,16)4/h9,12-14,19-20H,5-8H2,1-4H3
InChIKeyPGCSMCHPCUTUDH-UHFFFAOYSA-N
XLogP1.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate?
The IUPAC name of (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate (CID 163112215) is (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate.
What is the SMILES notation for (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate?
The canonical SMILES for (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate is CC(=O)OC1CCC2(O)C(O)CCC(C)C2(C)C1C(C)=O.
What is the InChIKey of (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate?
The InChIKey is PGCSMCHPCUTUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-9-5-6-13(19)16(20)8-7-12(21-11(3)18)14(10(2)17)15(9,16)4/h9,12-14,19-20H,5-8H2,1-4H3.
What are the key properties of (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate?
(1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate has a molecular weight of 298.38 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate is sourced from PubChem (CID 163112215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).