[(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate

C25H44O7 — CID 118718424

IUPAC[(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C[C@@H](C)CO)C1[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H44O7/c1-6-25(4,5)24(30)32-21(11-15(2)14-26)23-19(16(3)7-10-20(23)28)9-8-18-12-17(27)13-22(29)31-18/h15-21,23,26-28H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21?,23?/m1/s1
InChIKeyBBJHGQSAVYWHGJ-RZALLVDTSA-N
MW456.62 g/mol
LogP3.22
Rot. Bonds10

About [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate

[(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate (PubChem CID 118718424) has the molecular formula C25H44O7 and a molecular weight of 456.62 g/mol. Its IUPAC name is [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate
PubChem CID118718424
Molecular FormulaC25H44O7
Molecular Weight456.62 g/mol
Exact Mass456.31
IUPAC Name[(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C[C@@H](C)CO)C1[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H44O7/c1-6-25(4,5)24(30)32-21(11-15(2)14-26)23-19(16(3)7-10-20(23)28)9-8-18-12-17(27)13-22(29)31-18/h15-21,23,26-28H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21?,23?/m1/s1
InChIKeyBBJHGQSAVYWHGJ-RZALLVDTSA-N
XLogP3.22
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

(3R,5R)-7-[(1S,2S,3R,6S)-2-{[(2,2-dimethylbutanoyl)oxy]methyl}-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
CID 15663484
2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-4-oxo-decahydro-naphthalen-1-yl ester
CID 118718420
2,2-Dimethyl-butyric acid 4-hydroxy-8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-decahydro-naphthalen-1-yl ester
CID 118718421
2,2-Dimethyl-butyric acid 5-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-2,2,6-trimethyl-octahydro-chromen-4-yl ester
CID 118718422
[(1S,3R,4R,4aR,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718423
2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-decahydro-naphthalen-1-yl ester
CID 118718430
[(1S,3S,4R,4aR,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718432
[(1S,3R,4aR,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718433
L 647318
CID 137350
(3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 44584379
2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
CID 162913651
2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
CID 162955298

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate (CID 118718424) is [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C[C@@H](C)CO)C1[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate?
The InChIKey is BBJHGQSAVYWHGJ-RZALLVDTSA-N. The full InChI is InChI=1S/C25H44O7/c1-6-25(4,5)24(30)32-21(11-15(2)14-26)23-19(16(3)7-10-20(23)28)9-8-18-12-17(27)13-22(29)31-18/h15-21,23,26-28H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21?,23?/m1/s1.
What are the key properties of [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate?
[(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate has a molecular weight of 456.62 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-4-hydroxy-1-[(2S,3S,6R)-6-hydroxy-2-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3-methylcyclohexyl]-3-methylbutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118718424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).