[(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C27H42O6 — CID 118718596

IUPAC[(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1[C@H](C)O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H42O6/c1-7-27(5,6)26(31)33-25-23(17(4)28)16(3)12-18-9-8-15(2)21(24(18)25)11-10-20-13-19(29)14-22(30)32-20/h8-9,12,15-17,19-21,23-25,28-29H,7,10-11,13-14H2,1-6H3/t15-,16-,17-,19+,20+,21-,23-,24?,25-/m0/s1
InChIKeyUAZAZQMZBSKATJ-PYDXRERUSA-N
MW462.63 g/mol
LogP4.19
Rot. Bonds7

About [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 118718596) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID118718596
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name[(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1[C@H](C)O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H42O6/c1-7-27(5,6)26(31)33-25-23(17(4)28)16(3)12-18-9-8-15(2)21(24(18)25)11-10-20-13-19(29)14-22(30)32-20/h8-9,12,15-17,19-21,23-25,28-29H,7,10-11,13-14H2,1-6H3/t15-,16-,17-,19+,20+,21-,23-,24?,25-/m0/s1
InChIKeyUAZAZQMZBSKATJ-PYDXRERUSA-N
XLogP4.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 118718596) is [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1[C@H](C)O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is UAZAZQMZBSKATJ-PYDXRERUSA-N. The full InChI is InChI=1S/C27H42O6/c1-7-27(5,6)26(31)33-25-23(17(4)28)16(3)12-18-9-8-15(2)21(24(18)25)11-10-20-13-19(29)14-22(30)32-20/h8-9,12,15-17,19-21,23-25,28-29H,7,10-11,13-14H2,1-6H3/t15-,16-,17-,19+,20+,21-,23-,24?,25-/m0/s1.
What are the key properties of [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 462.63 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118718596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).