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

C15H24O4 — CID 146163624

IUPAC(2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)C2=COC(C)(O)CC[C@H]21
InChIInChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-19-15(3,18)7-6-11(9)13/h8-12,18H,4-7H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,15?/m1/s1
InChIKeyBNDPTDAFITVZLX-QASSWSFNSA-N
MW268.35 g/mol
LogP2.77
Rot. Bonds2

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

(2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid (PubChem CID 146163624) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid
PubChem CID146163624
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)C2=COC(C)(O)CC[C@H]21
InChIInChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-19-15(3,18)7-6-11(9)13/h8-12,18H,4-7H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,15?/m1/s1
InChIKeyBNDPTDAFITVZLX-QASSWSFNSA-N
XLogP2.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid?
The IUPAC name of (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid (CID 146163624) is (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid is C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)C2=COC(C)(O)CC[C@H]21.
What is the InChIKey of (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid?
The InChIKey is BNDPTDAFITVZLX-QASSWSFNSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-19-15(3,18)7-6-11(9)13/h8-12,18H,4-7H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,15?/m1/s1.
What are the key properties of (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid?
(2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoic acid is sourced from PubChem (CID 146163624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).