[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

C23H38O4 — CID 162951810

IUPAC[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCO[C@H]1C[C@@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(COC(C)=O)=CCC[C@H]23)CO1
InChIInChI=1S/C23H38O4/c1-16-9-11-23(4)19(15-26-17(2)24)7-6-8-20(23)22(16,3)12-10-18-13-21(25-5)27-14-18/h7,16,18,20-21H,6,8-15H2,1-5H3/t16-,18-,20-,21-,22+,23+/m1/s1
InChIKeyFAOCUOODXKJAGO-YPXNVGRLSA-N
MW378.55 g/mol
LogP5.12
Rot. Bonds6

About [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (PubChem CID 162951810) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID162951810
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCO[C@H]1C[C@@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(COC(C)=O)=CCC[C@H]23)CO1
InChIInChI=1S/C23H38O4/c1-16-9-11-23(4)19(15-26-17(2)24)7-6-8-20(23)22(16,3)12-10-18-13-21(25-5)27-14-18/h7,16,18,20-21H,6,8-15H2,1-5H3/t16-,18-,20-,21-,22+,23+/m1/s1
InChIKeyFAOCUOODXKJAGO-YPXNVGRLSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (CID 162951810) is [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is CO[C@H]1C[C@@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(COC(C)=O)=CCC[C@H]23)CO1.
What is the InChIKey of [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The InChIKey is FAOCUOODXKJAGO-YPXNVGRLSA-N. The full InChI is InChI=1S/C23H38O4/c1-16-9-11-23(4)19(15-26-17(2)24)7-6-8-20(23)22(16,3)12-10-18-13-21(25-5)27-14-18/h7,16,18,20-21H,6,8-15H2,1-5H3/t16-,18-,20-,21-,22+,23+/m1/s1.
What are the key properties of [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate has a molecular weight of 378.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 162951810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).