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

C17H26O5 — CID 132526758

IUPAC[3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)[C@H]1C(C)=C[C@@H](O)[C@H]2[C@H](O)[C@@H](C)CC[C@H]12
InChIInChI=1S/C17H26O5/c1-9-4-5-12-15(13(19)6-7-22-11(3)18)10(2)8-14(20)16(12)17(9)21/h8-9,12,14-17,20-21H,4-7H2,1-3H3/t9-,12+,14+,15-,16-,17+/m0/s1
InChIKeyRGBHJOOHGLFPBD-SYQTUFFBSA-N
MW310.39 g/mol
LogP1.47
Rot. Bonds4

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

[3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate (PubChem CID 132526758) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate
PubChem CID132526758
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)[C@H]1C(C)=C[C@@H](O)[C@H]2[C@H](O)[C@@H](C)CC[C@H]12
InChIInChI=1S/C17H26O5/c1-9-4-5-12-15(13(19)6-7-22-11(3)18)10(2)8-14(20)16(12)17(9)21/h8-9,12,14-17,20-21H,4-7H2,1-3H3/t9-,12+,14+,15-,16-,17+/m0/s1
InChIKeyRGBHJOOHGLFPBD-SYQTUFFBSA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate?
The IUPAC name of [3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate (CID 132526758) is [3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate?
The canonical SMILES for [3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate is CC(=O)OCCC(=O)[C@H]1C(C)=C[C@@H](O)[C@H]2[C@H](O)[C@@H](C)CC[C@H]12.
What is the InChIKey of [3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate?
The InChIKey is RGBHJOOHGLFPBD-SYQTUFFBSA-N. The full InChI is InChI=1S/C17H26O5/c1-9-4-5-12-15(13(19)6-7-22-11(3)18)10(2)8-14(20)16(12)17(9)21/h8-9,12,14-17,20-21H,4-7H2,1-3H3/t9-,12+,14+,15-,16-,17+/m0/s1.
What are the key properties of [3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate?
[3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate has a molecular weight of 310.39 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 132526758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).