4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid

C26H39FO5 — CID 176697357

IUPAC4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid
SMILESCC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)C(O)OCc1ccc(C(=O)O)cc1C(C)(C)F)CC[C@H]2C
InChIInChI=1S/C26H39FO5/c1-15-6-10-21(22-14-31-16(2)7-11-20(15)22)17(3)25(30)32-13-19-9-8-18(24(28)29)12-23(19)26(4,5)27/h8-9,12,15-17,20-22,25,30H,6-7,10-11,13-14H2,1-5H3,(H,28,29)/t15-,16?,17-,20+,21+,22?,25?/m1/s1
InChIKeyUYXAAZIERATALM-RMMJGLIYSA-N
MW450.59 g/mol
LogP5.54
Rot. Bonds7

About 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid

4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid (PubChem CID 176697357) has the molecular formula C26H39FO5 and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid
PubChem CID176697357
Molecular FormulaC26H39FO5
Molecular Weight450.59 g/mol
Exact Mass450.28
IUPAC Name4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid
SMILESCC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)C(O)OCc1ccc(C(=O)O)cc1C(C)(C)F)CC[C@H]2C
InChIInChI=1S/C26H39FO5/c1-15-6-10-21(22-14-31-16(2)7-11-20(15)22)17(3)25(30)32-13-19-9-8-18(24(28)29)12-23(19)26(4,5)27/h8-9,12,15-17,20-22,25,30H,6-7,10-11,13-14H2,1-5H3,(H,28,29)/t15-,16?,17-,20+,21+,22?,25?/m1/s1
InChIKeyUYXAAZIERATALM-RMMJGLIYSA-N
XLogP5.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid?
The IUPAC name of 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid (CID 176697357) is 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid is CC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)C(O)OCc1ccc(C(=O)O)cc1C(C)(C)F)CC[C@H]2C.
What is the InChIKey of 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid?
The InChIKey is UYXAAZIERATALM-RMMJGLIYSA-N. The full InChI is InChI=1S/C26H39FO5/c1-15-6-10-21(22-14-31-16(2)7-11-20(15)22)17(3)25(30)32-13-19-9-8-18(24(28)29)12-23(19)26(4,5)27/h8-9,12,15-17,20-22,25,30H,6-7,10-11,13-14H2,1-5H3,(H,28,29)/t15-,16?,17-,20+,21+,22?,25?/m1/s1.
What are the key properties of 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid?
4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid has a molecular weight of 450.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid is sourced from PubChem (CID 176697357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).