[(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate

C24H30O4 — CID 25179929

IUPAC[(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate
SMILESCO[C@H](C(=O)O[C@H]1CC[C@H](C)[C@]2(C)C1=CC(=O)[C@H]1[C@@H]2C1(C)C)c1ccccc1
InChIInChI=1S/C24H30O4/c1-14-11-12-18(28-22(26)20(27-5)15-9-7-6-8-10-15)16-13-17(25)19-21(23(19,2)3)24(14,16)4/h6-10,13-14,18-21H,11-12H2,1-5H3/t14-,18-,19-,20-,21+,24+/m0/s1
InChIKeyIMHYUYXAFAKDSO-UTEXSVCQSA-N
MW382.50 g/mol
LogP4.50
Rot. Bonds4

About [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate

[(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 25179929) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate
PubChem CID25179929
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name[(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate
SMILESCO[C@H](C(=O)O[C@H]1CC[C@H](C)[C@]2(C)C1=CC(=O)[C@H]1[C@@H]2C1(C)C)c1ccccc1
InChIInChI=1S/C24H30O4/c1-14-11-12-18(28-22(26)20(27-5)15-9-7-6-8-10-15)16-13-17(25)19-21(23(19,2)3)24(14,16)4/h6-10,13-14,18-21H,11-12H2,1-5H3/t14-,18-,19-,20-,21+,24+/m0/s1
InChIKeyIMHYUYXAFAKDSO-UTEXSVCQSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate (CID 25179929) is [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate is CO[C@H](C(=O)O[C@H]1CC[C@H](C)[C@]2(C)C1=CC(=O)[C@H]1[C@@H]2C1(C)C)c1ccccc1.
What is the InChIKey of [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is IMHYUYXAFAKDSO-UTEXSVCQSA-N. The full InChI is InChI=1S/C24H30O4/c1-14-11-12-18(28-22(26)20(27-5)15-9-7-6-8-10-15)16-13-17(25)19-21(23(19,2)3)24(14,16)4/h6-10,13-14,18-21H,11-12H2,1-5H3/t14-,18-,19-,20-,21+,24+/m0/s1.
What are the key properties of [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate?
[(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 382.50 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 25179929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).