(4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one

C20H32O3 — CID 162873792

IUPAC(4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one
SMILESCC1=CCC[C@@H]2[C@@](C)(CC[C@@H]3CC(=O)O[C@H]3O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H32O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h6,14-16,18,22H,5,7-12H2,1-4H3/t14-,15-,16+,18-,19+,20+/m1/s1
InChIKeyHEWMLBASHHIPHP-URTLRTLISA-N
MW320.47 g/mol
LogP4.45
Rot. Bonds3

About (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one

(4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one (PubChem CID 162873792) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one
PubChem CID162873792
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one
SMILESCC1=CCC[C@@H]2[C@@](C)(CC[C@@H]3CC(=O)O[C@H]3O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H32O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h6,14-16,18,22H,5,7-12H2,1-4H3/t14-,15-,16+,18-,19+,20+/m1/s1
InChIKeyHEWMLBASHHIPHP-URTLRTLISA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one with MolForge

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Related Compounds

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CID 13895712
(3s,3As,5ar,6r,9as,9bs)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3h)-one
CID 482787
19-Hydoxylabda-8(17)-en-16,15-olide
CID 11544279
Dendocarbin A
CID 10911949
15,16-Epoxy-15Alpha-Methoxy-Ent-Clerod-3-En-18-Oic Acid
CID 11508562
Thorectandrol B
CID 5352107
Zizimauritic Acid A
CID 71451217
Zizimauritic Acid B
CID 71458402
Zizimauritic Acid C
CID 71460246
methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 24969713
Oblongolide F
CID 11593873
(3S,3aS,5aR,6S,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 13895714

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one?
The IUPAC name of (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one (CID 162873792) is (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one.
What is the SMILES notation for (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one?
The canonical SMILES for (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one is CC1=CCC[C@@H]2[C@@](C)(CC[C@@H]3CC(=O)O[C@H]3O)[C@H](C)CC[C@@]12C.
What is the InChIKey of (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one?
The InChIKey is HEWMLBASHHIPHP-URTLRTLISA-N. The full InChI is InChI=1S/C20H32O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h6,14-16,18,22H,5,7-12H2,1-4H3/t14-,15-,16+,18-,19+,20+/m1/s1.
What are the key properties of (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one?
(4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one has a molecular weight of 320.47 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one is sourced from PubChem (CID 162873792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).