2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate

C19H30O5 — CID 173134582

IUPAC2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate
SMILESCC(=O)OCC(C)[C@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC(C)=O)C(C)=C[C@H]12
InChIInChI=1S/C19H30O5/c1-11-8-17-16(12(2)10-23-14(4)20)7-6-13(3)19(17,22)9-18(11)24-15(5)21/h8,12-13,16-18,22H,6-7,9-10H2,1-5H3/t12?,13-,16-,17-,18-,19-/m1/s1
InChIKeyYYRIRBZKMFSNRG-AWHRIUEPSA-N
MW338.44 g/mol
LogP2.86
Rot. Bonds4

About 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate

2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate (PubChem CID 173134582) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate.

Molecular Properties

Compound Name2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate
PubChem CID173134582
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate
SMILESCC(=O)OCC(C)[C@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC(C)=O)C(C)=C[C@H]12
InChIInChI=1S/C19H30O5/c1-11-8-17-16(12(2)10-23-14(4)20)7-6-13(3)19(17,22)9-18(11)24-15(5)21/h8,12-13,16-18,22H,6-7,9-10H2,1-5H3/t12?,13-,16-,17-,18-,19-/m1/s1
InChIKeyYYRIRBZKMFSNRG-AWHRIUEPSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate?
The IUPAC name of 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate (CID 173134582) is 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate.
What is the SMILES notation for 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate?
The canonical SMILES for 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate is CC(=O)OCC(C)[C@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC(C)=O)C(C)=C[C@H]12.
What is the InChIKey of 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate?
The InChIKey is YYRIRBZKMFSNRG-AWHRIUEPSA-N. The full InChI is InChI=1S/C19H30O5/c1-11-8-17-16(12(2)10-23-14(4)20)7-6-13(3)19(17,22)9-18(11)24-15(5)21/h8,12-13,16-18,22H,6-7,9-10H2,1-5H3/t12?,13-,16-,17-,18-,19-/m1/s1.
What are the key properties of 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate?
2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate has a molecular weight of 338.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,4aR,6R,8aS)-6-acetyloxy-4a-hydroxy-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl acetate is sourced from PubChem (CID 173134582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).