methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate

C16H24O4 — CID 11022304

IUPACmethyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=C[C@@H](O)[C@@]3(C)O[C@@]23C1
InChIInChI=1S/C16H24O4/c1-10(13(18)19-4)11-5-7-14(2)8-6-12(17)15(3)16(14,9-11)20-15/h6,8,10-12,17H,5,7,9H2,1-4H3/t10-,11+,12+,14-,15+,16-/m0/s1
InChIKeyPTOVBRWTPHIEKM-YMZCTANMSA-N
MW280.36 g/mol
LogP2.06
Rot. Bonds2

About methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate

methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate (PubChem CID 11022304) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
PubChem CID11022304
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=C[C@@H](O)[C@@]3(C)O[C@@]23C1
InChIInChI=1S/C16H24O4/c1-10(13(18)19-4)11-5-7-14(2)8-6-12(17)15(3)16(14,9-11)20-15/h6,8,10-12,17H,5,7,9H2,1-4H3/t10-,11+,12+,14-,15+,16-/m0/s1
InChIKeyPTOVBRWTPHIEKM-YMZCTANMSA-N
XLogP2.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate (CID 11022304) is methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=C[C@@H](O)[C@@]3(C)O[C@@]23C1.
What is the InChIKey of methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate?
The InChIKey is PTOVBRWTPHIEKM-YMZCTANMSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(13(18)19-4)11-5-7-14(2)8-6-12(17)15(3)16(14,9-11)20-15/h6,8,10-12,17H,5,7,9H2,1-4H3/t10-,11+,12+,14-,15+,16-/m0/s1.
What are the key properties of methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate?
methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate has a molecular weight of 280.36 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-5,6,7,8-tetrahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate is sourced from PubChem (CID 11022304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).