[(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C23H36O6 — CID 15931922

IUPAC[(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIInChI=1S/C23H36O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,13-20,22,24-25H,4,7-12H2,1-3H3/t13-,14-,15-,16+,17+,18?,19-,20-,22-/m0/s1
InChIKeyLJOOWESTVASNOG-UFJKPHDISA-N
MW408.54 g/mol
LogP3.00
Rot. Bonds6

About [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 15931922) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID15931922
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name[(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIInChI=1S/C23H36O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,13-20,22,24-25H,4,7-12H2,1-3H3/t13-,14-,15-,16+,17+,18?,19-,20-,22-/m0/s1
InChIKeyLJOOWESTVASNOG-UFJKPHDISA-N
XLogP3.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Related Compounds

Lovastatin
CID 53232
Mevastatin
CID 64715
Lovastatin Acid
CID 64727
ML-236B
CID 2854
7-[2,6-Dimethyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 3565209
5-Ketodihydromevinolin
CID 44298287
4a,5-Dihydro Lovastatin
CID 11080021
(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 23899997
Epilovastatin
CID 40785065
8-(2-(4-Hydroxy-6-oxooxan-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate
CID 3962
2,2-Dimethyl-butyric acid (1S,3S,4aR,7S,8S,8aS)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-3-((E)-propenyl)-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-1-yl ester
CID 9803625
Mevinic Acid
CID 446154

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 15931922) is [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12.
What is the InChIKey of [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is LJOOWESTVASNOG-UFJKPHDISA-N. The full InChI is InChI=1S/C23H36O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,13-20,22,24-25H,4,7-12H2,1-3H3/t13-,14-,15-,16+,17+,18?,19-,20-,22-/m0/s1.
What are the key properties of [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 408.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 15931922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).