(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

C20H30O4 — CID 10830575

IUPAC(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
SMILESCC(C)[C@@]1(O)CC(=O)O[C@H]1C1=C[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C20H30O4/c1-12(2)20(23)11-16(22)24-17(20)13-10-19(5)8-6-7-18(3,4)15(19)9-14(13)21/h10,12,15,17,23H,6-9,11H2,1-5H3/t15-,17-,19+,20-/m0/s1
InChIKeyQWNXWWLWZFRVOD-UUXHPUJUSA-N
MW334.46 g/mol
LogP3.42
Rot. Bonds2

About (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

(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 (PubChem CID 10830575) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10830575
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(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
SMILESCC(C)[C@@]1(O)CC(=O)O[C@H]1C1=C[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C20H30O4/c1-12(2)20(23)11-16(22)24-17(20)13-10-19(5)8-6-7-18(3,4)15(19)9-14(13)21/h10,12,15,17,23H,6-9,11H2,1-5H3/t15-,17-,19+,20-/m0/s1
InChIKeyQWNXWWLWZFRVOD-UUXHPUJUSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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CID 5318517
Andropanolide
CID 7067324
Isoandrographolide
CID 11078630
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CID 343585
CID 122177326
CID 122177326
(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
(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 15922990
14-Epiandrographolide
CID 11869597
(3E,4S)-3-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one
CID 6857767
Cinnamosmolide
CID 12303262
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
CID 21679042
Withacoagulin H
CID 71524298

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@]1(O)CC(=O)O[C@H]1C1=C[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O.
What is the InChIKey of (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?
The InChIKey is QWNXWWLWZFRVOD-UUXHPUJUSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)20(23)11-16(22)24-17(20)13-10-19(5)8-6-7-18(3,4)15(19)9-14(13)21/h10,12,15,17,23H,6-9,11H2,1-5H3/t15-,17-,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10830575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).