4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one

C20H26O5 — CID 162663773

IUPAC4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=C(CCC2=CCOC2=O)[C@@]2(C)CC[C@@H](O)C(C)(C)C2=C(O)C1=O
InChIInChI=1S/C20H26O5/c1-11-13(6-5-12-8-10-25-18(12)24)20(4)9-7-14(21)19(2,3)17(20)16(23)15(11)22/h8,14,21,23H,5-7,9-10H2,1-4H3/t14-,20-/m1/s1
InChIKeyPYSBNCLKMCAVGP-JLTOFOAXSA-N
MW346.42 g/mol
LogP3.15
Rot. Bonds3

About 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one

4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 162663773) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID162663773
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=C(CCC2=CCOC2=O)[C@@]2(C)CC[C@@H](O)C(C)(C)C2=C(O)C1=O
InChIInChI=1S/C20H26O5/c1-11-13(6-5-12-8-10-25-18(12)24)20(4)9-7-14(21)19(2,3)17(20)16(23)15(11)22/h8,14,21,23H,5-7,9-10H2,1-4H3/t14-,20-/m1/s1
InChIKeyPYSBNCLKMCAVGP-JLTOFOAXSA-N
XLogP3.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 162663773) is 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one is CC1=C(CCC2=CCOC2=O)[C@@]2(C)CC[C@@H](O)C(C)(C)C2=C(O)C1=O.
What is the InChIKey of 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is PYSBNCLKMCAVGP-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H26O5/c1-11-13(6-5-12-8-10-25-18(12)24)20(4)9-7-14(21)19(2,3)17(20)16(23)15(11)22/h8,14,21,23H,5-7,9-10H2,1-4H3/t14-,20-/m1/s1.
What are the key properties of 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 346.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 162663773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).