(4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one

C20H30O5 — CID 163043258

IUPAC(4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
SMILESCC1=C(CC[C@@]2(O)COC(=O)C2)[C@]2(C)CCCC(C)(C)[C@H]2[C@@H](O)C1=O
InChIInChI=1S/C20H30O5/c1-12-13(6-9-20(24)10-14(21)25-11-20)19(4)8-5-7-18(2,3)17(19)16(23)15(12)22/h16-17,23-24H,5-11H2,1-4H3/t16-,17+,19-,20-/m0/s1
InChIKeyFCPONUSIIXWZOQ-HNJRGHQBSA-N
MW350.46 g/mol
LogP2.54
Rot. Bonds3

About (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one

(4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one (PubChem CID 163043258) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
PubChem CID163043258
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
SMILESCC1=C(CC[C@@]2(O)COC(=O)C2)[C@]2(C)CCCC(C)(C)[C@H]2[C@@H](O)C1=O
InChIInChI=1S/C20H30O5/c1-12-13(6-9-20(24)10-14(21)25-11-20)19(4)8-5-7-18(2,3)17(19)16(23)15(12)22/h16-17,23-24H,5-11H2,1-4H3/t16-,17+,19-,20-/m0/s1
InChIKeyFCPONUSIIXWZOQ-HNJRGHQBSA-N
XLogP2.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one with MolForge

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Related Compounds

(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
CID 127041906
Xylarenone F
CID 76321673
Xylarenone G
CID 76321674
(3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 46930145
[(3S,4E)-4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 145957890
ferupennin F
CID 44567137
15,16-Epoxy-15-ethoxy-6beta,13-dihydroxylabd-8-en-7-one
CID 131847420
Micromonohalimane A
CID 137645881
(1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 162656523
13-Hydroxyballonigrinolide
CID 156161
(4S,5S)-5-[(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-4-hydroxy-4-propan-2-yloxolan-2-one
CID 10830575
(2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione
CID 11416768

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one?
The IUPAC name of (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one (CID 163043258) is (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one.
What is the SMILES notation for (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one?
The canonical SMILES for (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one is CC1=C(CC[C@@]2(O)COC(=O)C2)[C@]2(C)CCCC(C)(C)[C@H]2[C@@H](O)C1=O.
What is the InChIKey of (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one?
The InChIKey is FCPONUSIIXWZOQ-HNJRGHQBSA-N. The full InChI is InChI=1S/C20H30O5/c1-12-13(6-9-20(24)10-14(21)25-11-20)19(4)8-5-7-18(2,3)17(19)16(23)15(12)22/h16-17,23-24H,5-11H2,1-4H3/t16-,17+,19-,20-/m0/s1.
What are the key properties of (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one?
(4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one has a molecular weight of 350.46 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one is sourced from PubChem (CID 163043258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).