[(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate

C25H42O6 — CID 118718422

IUPAC[(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIInChI=1S/C25H42O6/c1-7-24(3,4)23(28)30-20-14-25(5,6)31-19-11-8-15(2)18(22(19)20)10-9-17-12-16(26)13-21(27)29-17/h15-20,22,26H,7-14H2,1-6H3/t15-,16+,17+,18-,19+,20?,22?/m0/s1
InChIKeySCTOXHHZCUZJNZ-MTSBKCFJSA-N
MW438.61 g/mol
LogP4.41
Rot. Bonds6

About [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate

[(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate (PubChem CID 118718422) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
PubChem CID118718422
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name[(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIInChI=1S/C25H42O6/c1-7-24(3,4)23(28)30-20-14-25(5,6)31-19-11-8-15(2)18(22(19)20)10-9-17-12-16(26)13-21(27)29-17/h15-20,22,26H,7-14H2,1-6H3/t15-,16+,17+,18-,19+,20?,22?/m0/s1
InChIKeySCTOXHHZCUZJNZ-MTSBKCFJSA-N
XLogP4.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate (CID 118718422) is [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12.
What is the InChIKey of [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate?
The InChIKey is SCTOXHHZCUZJNZ-MTSBKCFJSA-N. The full InChI is InChI=1S/C25H42O6/c1-7-24(3,4)23(28)30-20-14-25(5,6)31-19-11-8-15(2)18(22(19)20)10-9-17-12-16(26)13-21(27)29-17/h15-20,22,26H,7-14H2,1-6H3/t15-,16+,17+,18-,19+,20?,22?/m0/s1.
What are the key properties of [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate?
[(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate has a molecular weight of 438.61 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118718422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).