methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate

C15H24O4 — CID 10423167

IUPACmethyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H]2[C@](C)(CCC[C@]2(C)O)CC1=O
InChIInChI=1S/C15H24O4/c1-14-5-4-6-15(2,18)12(14)7-10(11(16)9-14)8-13(17)19-3/h10,12,18H,4-9H2,1-3H3/t10-,12-,14-,15+/m1/s1
InChIKeyDCWJFOYMUZWDGL-LTZCYQRMSA-N
MW268.35 g/mol
LogP2.09
Rot. Bonds2

About methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate

methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate (PubChem CID 10423167) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate
PubChem CID10423167
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H]2[C@](C)(CCC[C@]2(C)O)CC1=O
InChIInChI=1S/C15H24O4/c1-14-5-4-6-15(2,18)12(14)7-10(11(16)9-14)8-13(17)19-3/h10,12,18H,4-9H2,1-3H3/t10-,12-,14-,15+/m1/s1
InChIKeyDCWJFOYMUZWDGL-LTZCYQRMSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate (CID 10423167) is methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate is COC(=O)C[C@H]1C[C@@H]2[C@](C)(CCC[C@]2(C)O)CC1=O.
What is the InChIKey of methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate?
The InChIKey is DCWJFOYMUZWDGL-LTZCYQRMSA-N. The full InChI is InChI=1S/C15H24O4/c1-14-5-4-6-15(2,18)12(14)7-10(11(16)9-14)8-13(17)19-3/h10,12,18H,4-9H2,1-3H3/t10-,12-,14-,15+/m1/s1.
What are the key properties of methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate?
methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate has a molecular weight of 268.35 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]acetate is sourced from PubChem (CID 10423167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).