(2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid

C14H24O3 — CID 144775137

IUPAC(2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid
SMILESC[C@H]1CCC2CCCC([C@@H](C)C(=O)O)C2CO1
InChIInChI=1S/C14H24O3/c1-9-6-7-11-4-3-5-12(10(2)14(15)16)13(11)8-17-9/h9-13H,3-8H2,1-2H3,(H,15,16)/t9-,10+,11?,12?,13?/m0/s1
InChIKeyXAMLVEWCHVBBBZ-JTARRIQESA-N
MW240.34 g/mol
LogP2.94
Rot. Bonds2

About (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid

(2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid (PubChem CID 144775137) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid
PubChem CID144775137
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid
SMILESC[C@H]1CCC2CCCC([C@@H](C)C(=O)O)C2CO1
InChIInChI=1S/C14H24O3/c1-9-6-7-11-4-3-5-12(10(2)14(15)16)13(11)8-17-9/h9-13H,3-8H2,1-2H3,(H,15,16)/t9-,10+,11?,12?,13?/m0/s1
InChIKeyXAMLVEWCHVBBBZ-JTARRIQESA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid (CID 144775137) is (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid is C[C@H]1CCC2CCCC([C@@H](C)C(=O)O)C2CO1.
What is the InChIKey of (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid?
The InChIKey is XAMLVEWCHVBBBZ-JTARRIQESA-N. The full InChI is InChI=1S/C14H24O3/c1-9-6-7-11-4-3-5-12(10(2)14(15)16)13(11)8-17-9/h9-13H,3-8H2,1-2H3,(H,15,16)/t9-,10+,11?,12?,13?/m0/s1.
What are the key properties of (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid?
(2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid has a molecular weight of 240.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid is sourced from PubChem (CID 144775137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).