[(1S,3R,7S,8S)-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-diethylbutanoate

C27H42O5 — CID 118718664

IUPAC[(1S,3R,7S,8S)-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-diethylbutanoate
SMILESCCC(CC)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C27H42O5/c1-6-27(7-2,8-3)26(30)32-23-14-17(4)13-19-10-9-18(5)22(25(19)23)12-11-21-15-20(28)16-24(29)31-21/h9-10,13,17-18,20-23,25,28H,6-8,11-12,14-16H2,1-5H3/t17-,18-,20+,21+,22-,23-,25?/m0/s1
InChIKeyYNAMVFSBFMILIU-RRGHRAMSSA-N
MW446.63 g/mol
LogP5.37
Rot. Bonds8

About [(1S,3R,7S,8S)-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-diethylbutanoate

[(1S,3R,7S,8S)-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-diethylbutanoate (PubChem CID 118718664) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(1S,3R,7S,8S)-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-diethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S)-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-diethylbutanoate
PubChem CID118718664
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[(1S,3R,7S,8S)-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-diethylbutanoate
SMILESCCC(CC)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C27H42O5/c1-6-27(7-2,8-3)26(30)32-23-14-17(4)13-19-10-9-18(5)22(25(19)23)12-11-21-15-20(28)16-24(29)31-21/h9-10,13,17-18,20-23,25,28H,6-8,11-12,14-16H2,1-5H3/t17-,18-,20+,21+,22-,23-,25?/m0/s1
InChIKeyYNAMVFSBFMILIU-RRGHRAMSSA-N
XLogP5.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,7S,8S)-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-diethylbutanoate with MolForge

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Related Compounds

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Lovastatin Acid
CID 64727
8-(2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate
CID 4677798
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2,2-Diethyl-pentanoic acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S)-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-diethylbutanoate?
The IUPAC name of [(1S,3R,7S,8S)-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-diethylbutanoate (CID 118718664) is [(1S,3R,7S,8S)-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-diethylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S)-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-diethylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S)-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-diethylbutanoate is CCC(CC)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21.
What is the InChIKey of [(1S,3R,7S,8S)-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-diethylbutanoate?
The InChIKey is YNAMVFSBFMILIU-RRGHRAMSSA-N. The full InChI is InChI=1S/C27H42O5/c1-6-27(7-2,8-3)26(30)32-23-14-17(4)13-19-10-9-18(5)22(25(19)23)12-11-21-15-20(28)16-24(29)31-21/h9-10,13,17-18,20-23,25,28H,6-8,11-12,14-16H2,1-5H3/t17-,18-,20+,21+,22-,23-,25?/m0/s1.
What are the key properties of [(1S,3R,7S,8S)-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-diethylbutanoate?
[(1S,3R,7S,8S)-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-diethylbutanoate has a molecular weight of 446.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S)-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-diethylbutanoate is sourced from PubChem (CID 118718664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).