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

C26H42O5 — CID 11385000

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-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]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(OC)O3)[C@H]21
InChIInChI=1S/C26H42O5/c1-7-26(4,5)25(28)31-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-20-14-19(27)15-23(29-6)30-20/h8-9,12,16-17,19-24,27H,7,10-11,13-15H2,1-6H3/t16-,17-,19+,20+,21-,22-,23?,24-/m0/s1
InChIKeyOAHFCBOYMQARMH-BYEIXKLNSA-N
MW434.62 g/mol
LogP5.03
Rot. Bonds7

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

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 11385000) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID11385000
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-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]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(OC)O3)[C@H]21
InChIInChI=1S/C26H42O5/c1-7-26(4,5)25(28)31-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-20-14-19(27)15-23(29-6)30-20/h8-9,12,16-17,19-24,27H,7,10-11,13-15H2,1-6H3/t16-,17-,19+,20+,21-,22-,23?,24-/m0/s1
InChIKeyOAHFCBOYMQARMH-BYEIXKLNSA-N
XLogP5.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 11385000) is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-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]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(OC)O3)[C@H]21.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is OAHFCBOYMQARMH-BYEIXKLNSA-N. The full InChI is InChI=1S/C26H42O5/c1-7-26(4,5)25(28)31-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-20-14-19(27)15-23(29-6)30-20/h8-9,12,16-17,19-24,27H,7,10-11,13-15H2,1-6H3/t16-,17-,19+,20+,21-,22-,23?,24-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 434.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 11385000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).