[(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

C19H30O5 — CID 15481333

IUPAC[(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@H](C=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C19H30O5/c1-12(21)23-14-10-19(6,24-13(2)22)15(11-20)18(5)9-7-8-17(3,4)16(14)18/h11,14-16H,7-10H2,1-6H3/t14-,15+,16-,18+,19+/m0/s1
InChIKeyYHVUJLWLITZFDH-HRAJDOBDSA-N
MW338.44 g/mol
LogP3.29
Rot. Bonds3

About [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

[(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 15481333) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID15481333
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@H](C=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C19H30O5/c1-12(21)23-14-10-19(6,24-13(2)22)15(11-20)18(5)9-7-8-17(3,4)16(14)18/h11,14-16H,7-10H2,1-6H3/t14-,15+,16-,18+,19+/m0/s1
InChIKeyYHVUJLWLITZFDH-HRAJDOBDSA-N
XLogP3.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 15481333) is [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@H](C=O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is YHVUJLWLITZFDH-HRAJDOBDSA-N. The full InChI is InChI=1S/C19H30O5/c1-12(21)23-14-10-19(6,24-13(2)22)15(11-20)18(5)9-7-8-17(3,4)16(14)18/h11,14-16H,7-10H2,1-6H3/t14-,15+,16-,18+,19+/m0/s1.
What are the key properties of [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 338.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,4aS,8aS)-3-acetyloxy-4-formyl-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 15481333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).