[3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate

C19H28O6 — CID 163108831

IUPAC[3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)C1C2CCC(COC(C)=O)CC2C=CC1(C)O
InChIInChI=1S/C19H28O6/c1-12(20)24-9-7-17(22)18-16-5-4-14(11-25-13(2)21)10-15(16)6-8-19(18,3)23/h6,8,14-16,18,23H,4-5,7,9-11H2,1-3H3
InChIKeyFYDYUINNZWREDS-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.04
Rot. Bonds6

About [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate

[3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate (PubChem CID 163108831) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
PubChem CID163108831
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)C1C2CCC(COC(C)=O)CC2C=CC1(C)O
InChIInChI=1S/C19H28O6/c1-12(20)24-9-7-17(22)18-16-5-4-14(11-25-13(2)21)10-15(16)6-8-19(18,3)23/h6,8,14-16,18,23H,4-5,7,9-11H2,1-3H3
InChIKeyFYDYUINNZWREDS-UHFFFAOYSA-N
XLogP2.04
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
The IUPAC name of [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate (CID 163108831) is [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
The canonical SMILES for [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate is CC(=O)OCCC(=O)C1C2CCC(COC(C)=O)CC2C=CC1(C)O.
What is the InChIKey of [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
The InChIKey is FYDYUINNZWREDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-12(20)24-9-7-17(22)18-16-5-4-14(11-25-13(2)21)10-15(16)6-8-19(18,3)23/h6,8,14-16,18,23H,4-5,7,9-11H2,1-3H3.
What are the key properties of [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
[3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate has a molecular weight of 352.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 163108831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).