[(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

C25H38O6 — CID 123138029

IUPAC[(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C[C@H](C)CC2=C1[C@H](CC[C@@H]1C[C@H](O)CC(=O)O1)[C@H](C)C(=O)C2
InChIInChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h14-15,17-19,21,26H,6-13H2,1-5H3/t14-,15+,17+,18-,19-,21-/m1/s1
InChIKeySQONBMRMSYVKOP-AWWUWRQTSA-N
MW434.57 g/mol
LogP4.13
Rot. Bonds6

About [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 123138029) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID123138029
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C[C@H](C)CC2=C1[C@H](CC[C@@H]1C[C@H](O)CC(=O)O1)[C@H](C)C(=O)C2
InChIInChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h14-15,17-19,21,26H,6-13H2,1-5H3/t14-,15+,17+,18-,19-,21-/m1/s1
InChIKeySQONBMRMSYVKOP-AWWUWRQTSA-N
XLogP4.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (CID 123138029) is [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)CC2=C1[C@H](CC[C@@H]1C[C@H](O)CC(=O)O1)[C@H](C)C(=O)C2.
What is the InChIKey of [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is SQONBMRMSYVKOP-AWWUWRQTSA-N. The full InChI is InChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h14-15,17-19,21,26H,6-13H2,1-5H3/t14-,15+,17+,18-,19-,21-/m1/s1.
What are the key properties of [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
[(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 434.57 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,7S,8R)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 123138029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).