[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate

C21H28O4 — CID 56957482

IUPAC[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21
InChIInChI=1S/C21H28O4/c1-13-11-16-8-7-14(2)18(21(16)19(12-13)24-15(3)22)10-9-17-5-4-6-20(23)25-17/h4,6-8,11,13-14,17-19,21H,5,9-10,12H2,1-3H3/t13-,14-,17-,18-,19-,21-/m0/s1
InChIKeyWIPNMFLFZURMNZ-GIVJZPSRSA-N
MW344.45 g/mol
LogP3.97
Rot. Bonds4

About [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate

[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate (PubChem CID 56957482) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate
PubChem CID56957482
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21
InChIInChI=1S/C21H28O4/c1-13-11-16-8-7-14(2)18(21(16)19(12-13)24-15(3)22)10-9-17-5-4-6-20(23)25-17/h4,6-8,11,13-14,17-19,21H,5,9-10,12H2,1-3H3/t13-,14-,17-,18-,19-,21-/m0/s1
InChIKeyWIPNMFLFZURMNZ-GIVJZPSRSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate (CID 56957482) is [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate?
The InChIKey is WIPNMFLFZURMNZ-GIVJZPSRSA-N. The full InChI is InChI=1S/C21H28O4/c1-13-11-16-8-7-14(2)18(21(16)19(12-13)24-15(3)22)10-9-17-5-4-6-20(23)25-17/h4,6-8,11,13-14,17-19,21H,5,9-10,12H2,1-3H3/t13-,14-,17-,18-,19-,21-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate?
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate has a molecular weight of 344.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 56957482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).