[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate

C30H46O5 — CID 177120171

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CC23CC4CC(C)(CC(C)(C4)C2)C3)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H46O5/c1-19(2)7-8-22-28(5,35-22)25-24(32-6)21(9-10-30(25)18-33-30)34-23(31)14-29-13-20-11-26(3,16-29)15-27(4,12-20)17-29/h7,20-22,24-25H,8-18H2,1-6H3/t20?,21-,22-,24-,25-,26?,27?,28+,29?,30+/m1/s1
InChIKeyOCMVNJYOFMOBJS-CLPXAOKVSA-N
MW486.69 g/mol
LogP5.99
Rot. Bonds7

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate (PubChem CID 177120171) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate
PubChem CID177120171
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CC23CC4CC(C)(CC(C)(C4)C2)C3)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H46O5/c1-19(2)7-8-22-28(5,35-22)25-24(32-6)21(9-10-30(25)18-33-30)34-23(31)14-29-13-20-11-26(3,16-29)15-27(4,12-20)17-29/h7,20-22,24-25H,8-18H2,1-6H3/t20?,21-,22-,24-,25-,26?,27?,28+,29?,30+/m1/s1
InChIKeyOCMVNJYOFMOBJS-CLPXAOKVSA-N
XLogP5.99
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate (CID 177120171) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate is CO[C@@H]1[C@H](OC(=O)CC23CC4CC(C)(CC(C)(C4)C2)C3)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate?
The InChIKey is OCMVNJYOFMOBJS-CLPXAOKVSA-N. The full InChI is InChI=1S/C30H46O5/c1-19(2)7-8-22-28(5,35-22)25-24(32-6)21(9-10-30(25)18-33-30)34-23(31)14-29-13-20-11-26(3,16-29)15-27(4,12-20)17-29/h7,20-22,24-25H,8-18H2,1-6H3/t20?,21-,22-,24-,25-,26?,27?,28+,29?,30+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate has a molecular weight of 486.69 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate is sourced from PubChem (CID 177120171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).