(2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid

C15H23O3+ — CID 146163623

IUPAC(2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid
SMILESCC1=[O+]C=C2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O
InChIInChI=1S/C15H22O3/c1-9-4-6-13(11(3)15(16)17)14-8-18-10(2)5-7-12(9)14/h8-9,11-13H,4-7H2,1-3H3/p+1/t9-,11-,12+,13+/m1/s1
InChIKeyRRTRJKHSNABFON-XEZLXBQYSA-O
MW251.35 g/mol
LogP3.17
Rot. Bonds2

About (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid

(2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid (PubChem CID 146163623) has the molecular formula C15H23O3+ and a molecular weight of 251.35 g/mol. Its IUPAC name is (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid
PubChem CID146163623
Molecular FormulaC15H23O3+
Molecular Weight251.35 g/mol
Exact Mass251.16
IUPAC Name(2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid
SMILESCC1=[O+]C=C2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O
InChIInChI=1S/C15H22O3/c1-9-4-6-13(11(3)15(16)17)14-8-18-10(2)5-7-12(9)14/h8-9,11-13H,4-7H2,1-3H3/p+1/t9-,11-,12+,13+/m1/s1
InChIKeyRRTRJKHSNABFON-XEZLXBQYSA-O
XLogP3.17
TPSA48.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid?
The IUPAC name of (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid (CID 146163623) is (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid is CC1=[O+]C=C2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid?
The InChIKey is RRTRJKHSNABFON-XEZLXBQYSA-O. The full InChI is InChI=1S/C15H22O3/c1-9-4-6-13(11(3)15(16)17)14-8-18-10(2)5-7-12(9)14/h8-9,11-13H,4-7H2,1-3H3/p+1/t9-,11-,12+,13+/m1/s1.
What are the key properties of (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid?
(2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid has a molecular weight of 251.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid is sourced from PubChem (CID 146163623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).