[(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate

C15H22O4 — CID 5326392

IUPAC[(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
SMILESCC(=O)[C@H]1[C@@H](OC=O)CCC2=C[C@@H](O)C[C@H](C)[C@]21C
InChIInChI=1S/C15H22O4/c1-9-6-12(18)7-11-4-5-13(19-8-16)14(10(2)17)15(9,11)3/h7-9,12-14,18H,4-6H2,1-3H3/t9-,12-,13-,14-,15+/m0/s1
InChIKeySOBSKWVVRYYQRP-XOKYVNOHSA-N
MW266.34 g/mol
LogP1.86
Rot. Bonds3

About [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate

[(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate (PubChem CID 5326392) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate.

Molecular Properties

Compound Name[(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
PubChem CID5326392
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
SMILESCC(=O)[C@H]1[C@@H](OC=O)CCC2=C[C@@H](O)C[C@H](C)[C@]21C
InChIInChI=1S/C15H22O4/c1-9-6-12(18)7-11-4-5-13(19-8-16)14(10(2)17)15(9,11)3/h7-9,12-14,18H,4-6H2,1-3H3/t9-,12-,13-,14-,15+/m0/s1
InChIKeySOBSKWVVRYYQRP-XOKYVNOHSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
The IUPAC name of [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate (CID 5326392) is [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate.
What is the SMILES notation for [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
The canonical SMILES for [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate is CC(=O)[C@H]1[C@@H](OC=O)CCC2=C[C@@H](O)C[C@H](C)[C@]21C.
What is the InChIKey of [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
The InChIKey is SOBSKWVVRYYQRP-XOKYVNOHSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-6-12(18)7-11-4-5-13(19-8-16)14(10(2)17)15(9,11)3/h7-9,12-14,18H,4-6H2,1-3H3/t9-,12-,13-,14-,15+/m0/s1.
What are the key properties of [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
[(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate has a molecular weight of 266.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] formate is sourced from PubChem (CID 5326392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).