3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one

C20H28O5 — CID 24795706

IUPAC3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H28O5/c1-12-10-14(21)16-18(2,3)7-5-8-19(16,4)20(12,24)9-6-13-11-15(22)25-17(13)23/h10-11,16-17,23-24H,5-9H2,1-4H3/t16-,17?,19-,20+/m0/s1
InChIKeySWRUTHSBWJVLGR-KOQQBVACSA-N
MW348.44 g/mol
LogP2.66
Rot. Bonds3

About 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one

3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one (PubChem CID 24795706) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
PubChem CID24795706
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H28O5/c1-12-10-14(21)16-18(2,3)7-5-8-19(16,4)20(12,24)9-6-13-11-15(22)25-17(13)23/h10-11,16-17,23-24H,5-9H2,1-4H3/t16-,17?,19-,20+/m0/s1
InChIKeySWRUTHSBWJVLGR-KOQQBVACSA-N
XLogP2.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one (CID 24795706) is 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=CC(=O)OC1O.
What is the InChIKey of 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is SWRUTHSBWJVLGR-KOQQBVACSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-10-14(21)16-18(2,3)7-5-8-19(16,4)20(12,24)9-6-13-11-15(22)25-17(13)23/h10-11,16-17,23-24H,5-9H2,1-4H3/t16-,17?,19-,20+/m0/s1.
What are the key properties of 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one?
3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 348.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 24795706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).