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

C20H32O4 — CID 51040815

IUPAC4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]1(O)CCC1=CCOC1=O
InChIInChI=1S/C20H32O4/c1-13-5-6-15-18(2,3)16(21)8-10-19(15,4)20(13,23)11-7-14-9-12-24-17(14)22/h9,13,15-16,21,23H,5-8,10-12H2,1-4H3/t13-,15+,16+,19+,20-/m1/s1
InChIKeyATTIPSBEQLOBCO-FUCXWFLUSA-N
MW336.47 g/mol
LogP3.21
Rot. Bonds3

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

4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 51040815) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID51040815
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]1(O)CCC1=CCOC1=O
InChIInChI=1S/C20H32O4/c1-13-5-6-15-18(2,3)16(21)8-10-19(15,4)20(13,23)11-7-14-9-12-24-17(14)22/h9,13,15-16,21,23H,5-8,10-12H2,1-4H3/t13-,15+,16+,19+,20-/m1/s1
InChIKeyATTIPSBEQLOBCO-FUCXWFLUSA-N
XLogP3.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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CID 23424928
(7R,8S,9R,10As)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
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CID 122218811
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CID 14806212
3-(2-((4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl)furan-2(5H)-one
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 51040815) is 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is C[C@@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]1(O)CCC1=CCOC1=O.
What is the InChIKey of 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is ATTIPSBEQLOBCO-FUCXWFLUSA-N. The full InChI is InChI=1S/C20H32O4/c1-13-5-6-15-18(2,3)16(21)8-10-19(15,4)20(13,23)11-7-14-9-12-24-17(14)22/h9,13,15-16,21,23H,5-8,10-12H2,1-4H3/t13-,15+,16+,19+,20-/m1/s1.
What are the key properties of 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 336.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 51040815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).