[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C25H40O5 — CID 134835162

IUPAC[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCO[C@@H]1C[C@H](O)C[C@@H](CC[C@@H]2[C@@H]3C(=CCC[C@@H]3OC(=O)[C@@H](C)CC)C=C[C@@H]2C)O1
InChIInChI=1S/C25H40O5/c1-5-16(3)25(27)30-22-9-7-8-18-11-10-17(4)21(24(18)22)13-12-20-14-19(26)15-23(29-20)28-6-2/h8,10-11,16-17,19-24,26H,5-7,9,12-15H2,1-4H3/t16-,17-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKeyLWNJEDLNGOTFCR-MCHUOXAESA-N
MW420.59 g/mol
LogP4.79
Rot. Bonds8

About [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 134835162) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID134835162
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCO[C@@H]1C[C@H](O)C[C@@H](CC[C@@H]2[C@@H]3C(=CCC[C@@H]3OC(=O)[C@@H](C)CC)C=C[C@@H]2C)O1
InChIInChI=1S/C25H40O5/c1-5-16(3)25(27)30-22-9-7-8-18-11-10-17(4)21(24(18)22)13-12-20-14-19(26)15-23(29-20)28-6-2/h8,10-11,16-17,19-24,26H,5-7,9,12-15H2,1-4H3/t16-,17-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKeyLWNJEDLNGOTFCR-MCHUOXAESA-N
XLogP4.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 134835162) is [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CCO[C@@H]1C[C@H](O)C[C@@H](CC[C@@H]2[C@@H]3C(=CCC[C@@H]3OC(=O)[C@@H](C)CC)C=C[C@@H]2C)O1.
What is the InChIKey of [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is LWNJEDLNGOTFCR-MCHUOXAESA-N. The full InChI is InChI=1S/C25H40O5/c1-5-16(3)25(27)30-22-9-7-8-18-11-10-17(4)21(24(18)22)13-12-20-14-19(26)15-23(29-20)28-6-2/h8,10-11,16-17,19-24,26H,5-7,9,12-15H2,1-4H3/t16-,17-,19+,20+,21-,22-,23-,24-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 420.59 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 134835162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).