methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate

C21H32O5 — CID 70895453

IUPACmethyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)[C@H]1CC[C@H](C)c2c(OC)c(OC)c(C)c(OC)c21
InChIInChI=1S/C21H32O5/c1-12(9-11-16(22)23-4)15-10-8-13(2)17-18(15)19(24-5)14(3)20(25-6)21(17)26-7/h12-13,15H,8-11H2,1-7H3/t12-,13-,15+/m0/s1
InChIKeyAQXWZGWEMOEOEL-KCQAQPDRSA-N
MW364.48 g/mol
LogP4.59
Rot. Bonds7

About methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate

methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate (PubChem CID 70895453) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate
PubChem CID70895453
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)[C@H]1CC[C@H](C)c2c(OC)c(OC)c(C)c(OC)c21
InChIInChI=1S/C21H32O5/c1-12(9-11-16(22)23-4)15-10-8-13(2)17-18(15)19(24-5)14(3)20(25-6)21(17)26-7/h12-13,15H,8-11H2,1-7H3/t12-,13-,15+/m0/s1
InChIKeyAQXWZGWEMOEOEL-KCQAQPDRSA-N
XLogP4.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
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CID 162445793

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate?
The IUPAC name of methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate (CID 70895453) is methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate.
What is the SMILES notation for methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate?
The canonical SMILES for methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate is COC(=O)CC[C@H](C)[C@H]1CC[C@H](C)c2c(OC)c(OC)c(C)c(OC)c21.
What is the InChIKey of methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate?
The InChIKey is AQXWZGWEMOEOEL-KCQAQPDRSA-N. The full InChI is InChI=1S/C21H32O5/c1-12(9-11-16(22)23-4)15-10-8-13(2)17-18(15)19(24-5)14(3)20(25-6)21(17)26-7/h12-13,15H,8-11H2,1-7H3/t12-,13-,15+/m0/s1.
What are the key properties of methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate?
methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate has a molecular weight of 364.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(1R,4S)-5,6,8-trimethoxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoate is sourced from PubChem (CID 70895453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).