[(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate

C18H24O5 — CID 11450037

IUPAC[(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate
SMILESC=CC[C@]12CCC(=O)C=C1CCC[C@@H]2OC(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C18H24O5/c1-4-9-18-10-8-15(20)11-14(18)6-5-7-16(18)23-17(21)12(2)22-13(3)19/h4,11-12,16H,1,5-10H2,2-3H3/t12-,16-,18-/m0/s1
InChIKeyKHYPOZBSUZAHDP-IWEFOYFVSA-N
MW320.39 g/mol
LogP2.89
Rot. Bonds5

About [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate

[(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate (PubChem CID 11450037) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate.

Molecular Properties

Compound Name[(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate
PubChem CID11450037
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate
SMILESC=CC[C@]12CCC(=O)C=C1CCC[C@@H]2OC(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C18H24O5/c1-4-9-18-10-8-15(20)11-14(18)6-5-7-16(18)23-17(21)12(2)22-13(3)19/h4,11-12,16H,1,5-10H2,2-3H3/t12-,16-,18-/m0/s1
InChIKeyKHYPOZBSUZAHDP-IWEFOYFVSA-N
XLogP2.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
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 [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate?
The IUPAC name of [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate (CID 11450037) is [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate.
What is the SMILES notation for [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate?
The canonical SMILES for [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate is C=CC[C@]12CCC(=O)C=C1CCC[C@@H]2OC(=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate?
The InChIKey is KHYPOZBSUZAHDP-IWEFOYFVSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-9-18-10-8-15(20)11-14(18)6-5-7-16(18)23-17(21)12(2)22-13(3)19/h4,11-12,16H,1,5-10H2,2-3H3/t12-,16-,18-/m0/s1.
What are the key properties of [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate?
[(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate has a molecular weight of 320.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate is sourced from PubChem (CID 11450037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).