[(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate

C16H26O5 — CID 163112216

IUPAC[(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(O)[C@@H](O)CC[C@H](C)[C@@]2(C)[C@H]1C(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/t9-,12-,13-,14-,15-,16-/m0/s1
InChIKeyPGCSMCHPCUTUDH-WJITXYTRSA-N
MW298.38 g/mol
LogP1.45
Rot. Bonds2

About [(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate

[(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate (PubChem CID 163112216) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
PubChem CID163112216
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(O)[C@@H](O)CC[C@H](C)[C@@]2(C)[C@H]1C(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/t9-,12-,13-,14-,15-,16-/m0/s1
InChIKeyPGCSMCHPCUTUDH-WJITXYTRSA-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

Analyze [(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The IUPAC name of [(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate (CID 163112216) is [(1R,2S,4aR,5S,8S,8aS)-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 [(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1CC[C@]2(O)[C@@H](O)CC[C@H](C)[C@@]2(C)[C@H]1C(C)=O.
What is the InChIKey of [(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The InChIKey is PGCSMCHPCUTUDH-WJITXYTRSA-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/t9-,12-,13-,14-,15-,16-/m0/s1.
What are the key properties of [(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
[(1R,2S,4aR,5S,8S,8aS)-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 [(1R,2S,4aR,5S,8S,8aS)-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 163112216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).